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88594-83-6 | Benzoic acid, 4-(5-cyano-1,6-dihydro-2-methyl-6-oxo-3-pyridinyl)-
CAS No: 88594-83-6 Catalog No: AG004CW5 MDL No:
Product Description
Catalog Number:
AG004CW5
Chemical Name:
Benzoic acid, 4-(5-cyano-1,6-dihydro-2-methyl-6-oxo-3-pyridinyl)-
CAS Number:
88594-83-6
Molecular Formula:
C14H10N2O3
Molecular Weight:
254.2408
IUPAC Name:
4-(5-cyano-2-methyl-6-oxo-1H-pyridin-3-yl)benzoic acid
InChI:
InChI=1S/C14H10N2O3/c1-8-12(6-11(7-15)13(17)16-8)9-2-4-10(5-3-9)14(18)19/h2-6H,1H3,(H,16,17)(H,18,19)
InChI Key:
WKPWSXPVVJTWAR-UHFFFAOYSA-N
SMILES:
N#Cc1cc(c2ccc(cc2)C(=O)O)c([nH]c1=O)C
Properties
Complexity:
528
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
254.069g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
254.245g/mol
Monoisotopic Mass:
254.069g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
90.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.6
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