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88170-04-1 | Benzoic acid, 4-[(cyanophenylmethyl)amino]-
CAS No: 88170-04-1 Catalog No: AG004CL1 MDL No:
Product Description
Catalog Number:
AG004CL1
Chemical Name:
Benzoic acid, 4-[(cyanophenylmethyl)amino]-
CAS Number:
88170-04-1
Molecular Formula:
C15H12N2O2
Molecular Weight:
252.2680
IUPAC Name:
4-[[cyano(phenyl)methyl]amino]benzoic acid
InChI:
InChI=1S/C15H12N2O2/c16-10-14(11-4-2-1-3-5-11)17-13-8-6-12(7-9-13)15(18)19/h1-9,14,17H,(H,18,19)
InChI Key:
VCPZKKYPOBDPMR-UHFFFAOYSA-N
SMILES:
N#CC(c1ccccc1)Nc1ccc(cc1)C(=O)O
Properties
Complexity:
346
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
252.09g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
252.273g/mol
Monoisotopic Mass:
252.09g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
73.1A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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