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116060-91-4 | 2-Pyridinecarboxylic acid, 3-(4-methylbenzoyl)-
CAS No: 116060-91-4 Catalog No: AG000BIP MDL No:
Product Description
Catalog Number:
AG000BIP
Chemical Name:
2-Pyridinecarboxylic acid, 3-(4-methylbenzoyl)-
CAS Number:
116060-91-4
Molecular Formula:
C14H11NO3
Molecular Weight:
241.2420
IUPAC Name:
3-(4-methylbenzoyl)pyridine-2-carboxylic acid
InChI:
InChI=1S/C14H11NO3/c1-9-4-6-10(7-5-9)13(16)11-3-2-8-15-12(11)14(17)18/h2-8H,1H3,(H,17,18)
InChI Key:
ADEXTNXECYSAKO-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1)C(=O)c1cccnc1C(=O)O
Properties
Complexity:
321
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
241.074g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
241.246g/mol
Monoisotopic Mass:
241.074g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
67.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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