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1198-30-7 | isoquinoline-1-carbonitrile
CAS No: 1198-30-7 Catalog No: AG000PO1 MDL No:MFCD00134166
Product Description
Catalog Number:
AG000PO1
Chemical Name:
isoquinoline-1-carbonitrile
CAS Number:
1198-30-7
Molecular Formula:
C10H6N2
Molecular Weight:
154.1680
MDL Number:
MFCD00134166
IUPAC Name:
isoquinoline-1-carbonitrile
InChI:
InChI=1S/C10H6N2/c11-7-10-9-4-2-1-3-8(9)5-6-12-10/h1-6H
InChI Key:
HJHXYSBRTVFEDD-UHFFFAOYSA-N
SMILES:
N#Cc1nccc2c1cccc2
NSC Number:
203335
Properties
Complexity:
203
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
154.053g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
154.172g/mol
Monoisotopic Mass:
154.053g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
36.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
Literature
| Title | Journal |
|---|---|
| Prediction of genotoxicity of chemical compounds by statistical learning methods. | Chemical research in toxicology 20050601 |
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