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89242-40-0 | 3-Isoquinolinecarboxylic acid, 1-(4-chlorophenyl)-
CAS No: 89242-40-0 Catalog No: AG0042M5 MDL No:
Product Description
Catalog Number:
AG0042M5
Chemical Name:
3-Isoquinolinecarboxylic acid, 1-(4-chlorophenyl)-
CAS Number:
89242-40-0
Molecular Formula:
C16H10ClNO2
Molecular Weight:
283.7091
IUPAC Name:
1-(4-chlorophenyl)isoquinoline-3-carboxylic acid
InChI:
InChI=1S/C16H10ClNO2/c17-12-7-5-10(6-8-12)15-13-4-2-1-3-11(13)9-14(18-15)16(19)20/h1-9H,(H,19,20)
InChI Key:
WUAIAFGRLRKGIH-UHFFFAOYSA-N
SMILES:
Clc1ccc(cc1)c1nc(cc2c1cccc2)C(=O)O
Properties
Complexity:
354
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
283.04g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
283.711g/mol
Monoisotopic Mass:
283.04g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
50.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.3
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