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Table of Contents

4.8

Search HNMR DB .............................................................................................. 31

4.9

Search FNMR DB .............................................................................................. 32

4.10

Search PNMR DB ........................................................................................... 32

4.11

Search NNMR DB........................................................................................... 33

4.12

IUPAC Name .................................................................................................. 34

4.12.1

Common Tab............................................................................................................ 34

4.12.1.1

Use Retained Replacements ............................................................................ 34

4.12.1.2

Advanced Enclosing Marks............................................................................... 34

4.12.1.3

Forward Locants Position ................................................................................. 35

4.12.2

Old/New Tab ............................................................................................................ 35

4.12.2.1

Hantzsch Widman New Stems ......................................................................... 35

4.12.2.2

Extended Fused List ......................................................................................... 35

4.12.2.3

New Functional Groups Names ........................................................................ 36

4.12.3

Structure Tab............................................................................................................ 36

4.12.3.1

Ignore Stereochemistry..................................................................................... 36

4.12.3.2

Stereo Wedge Direction.................................................................................... 36

4.12.3.3

Name Preferred Tautomeric Form .................................................................... 37

4.12.4

Custom Tab .............................................................................................................. 37

4.12.4.1

Fused Multiparent Systems .............................................................................. 37

4.12.4.2

Complex Bridged Fused Systems..................................................................... 38

4.12.4.3

Multiplicative Nomenclature .............................................................................. 38

4.12.4.4

Steroids, Alkaloids, and Terpenes .................................................................... 38

4.12.4.5

Carbohydrates................................................................................................... 39

4.12.4.6

Aminoacids and Peptides ................................................................................. 39

4.13

IUPAC Name Free .......................................................................................... 39

4.14

Index Name..................................................................................................... 39

4.14.1

Structure Tab............................................................................................................ 40

4.14.1.1

Ignore Stereochemistry..................................................................................... 40

4.14.1.2

Stereo Wedge Direction.................................................................................... 40

4.14.1.3

Name Preferred Tautomeric Form .................................................................... 41

4.15

Name to Structure........................................................................................... 41

4.16

Boiling Point .................................................................................................... 42

4.16.1

Limitations ................................................................................................................ 42

4.16.2

What is Boiling Point? .............................................................................................. 42

4.17

LogP ............................................................................................................... 43

4.17.1

Limitations ................................................................................................................ 44

4.17.2

What is LogP? .......................................................................................................... 45

4.17.3

Description of Algorithm ........................................................................................... 45

4.17.3.1

For I Lab: Intranet Edition ACD/LogP Accuracy Extender................................ 45

4.18

LogD ............................................................................................................... 46

4.18.1

Limitations ................................................................................................................ 46

4.18.2

What is LogD?.......................................................................................................... 47

4.18.3

Definition of LogD..................................................................................................... 48

4.19

pK

.................................................................................................................. 49

4.19.1

Limitations ................................................................................................................ 49

4.19.2

What is ACD/pK

? .................................................................................................... 49

4.19.3

Understanding pK

 Calculation Results ................................................................... 50

H(vap) ........................................................................................................... 51

4.20.1

Limitations ................................................................................................................ 51

4.20.2

What is Enthalpy of Vaporization? ........................................................................... 51

4.21

Vapor Pressure ............................................................................................... 52

4.21.1

Limitations ................................................................................................................ 52

4.21.2

How is it Calculated?................................................................................................ 52

4.22

Aqueous Solubility .......................................................................................... 52

ACD/I Lab via ChemSketch

User's Guide

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