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1187166-36-4 | 4-(3-Cyanobenzoyl)isoquinoline
CAS No: 1187166-36-4 Catalog No: AG01FEZT MDL No:
Product Description
Catalog Number:
AG01FEZT
Chemical Name:
4-(3-Cyanobenzoyl)isoquinoline
CAS Number:
1187166-36-4
Molecular Formula:
C17H10N2O
Molecular Weight:
258.2741
IUPAC Name:
3-(isoquinoline-4-carbonyl)benzonitrile
InChI:
InChI=1S/C17H10N2O/c18-9-12-4-3-6-13(8-12)17(20)16-11-19-10-14-5-1-2-7-15(14)16/h1-8,10-11H
InChI Key:
QQTDKPKPKDTUJM-UHFFFAOYSA-N
SMILES:
N#Cc1cccc(c1)C(=O)c1cncc2c1cccc2
Properties
Complexity:
411
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
258.079g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
258.28g/mol
Monoisotopic Mass:
258.079g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
53.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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