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isoquinoline - Substance Summary (SID 589114)

RN given refers to parent cpd


Drug and Chemical Information: (Total:1)         

Safety and Toxicology

CCRIS - Carcinogenicity, tumor promotion, tumor inhibition, and mutagenicity tests

EINECS - European Inventory of Existing Commercial Chemical Substances

GENETOX - Genetic toxicology information

TOXLINE - Citations to the toxicological literature


Literature

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Data Source:   
Depositor: NMRShiftDB
External ID: 10016255

Depositor-Supplied Synonyms: (Total: 3)
Sort:
ISOQUINOLINE
119-65-3
InChI=1/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7


Properties Computed from Structure:
Molecular Weight129.15858 [g/mol]
Molecular FormulaC9H7N
XLogP32.1
H-Bond Donor0
H-Bond Acceptor1
Rotatable Bond Count0
Exact Mass129.057849
MonoIsotopic Mass129.057849
Topological Polar Surface Area12.9
Heavy Atom Count10
Formal Charge0
Complexity111
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1


Descriptors Computed from Structure:
IUPAC Name: isoquinoline
Canonical SMILES: C1=CC=C2C=NC=CC2=C1
InChI: InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H
InChIKey: AWJUIBRHMBBTKR-UHFFFAOYSA-N


Substance Information:
SID 589114   
Deposit Date: 2006-01-25
Modify Date: 2007-02-15

CID 8405   
Create Date: 2004-09-16

Related Substances:
Same: 54 Links
Same, Connectivity: 59 Links

Similar Substances: 1776 Links

     
Compound Displayed

2D

3D
Compound ID8405
Molecular Weight129.15858 [g/mol]
Molecular FormulaC9H7N
XLogP32.1
H-Bond Donor0
H-Bond Acceptor1


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