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27693-67-0 | Benzoic acid, 2-[(3-carboxyphenyl)amino]-
CAS No: 27693-67-0 Catalog No: AG002UI5 MDL No:
Product Description
Catalog Number:
AG002UI5
Chemical Name:
Benzoic acid, 2-[(3-carboxyphenyl)amino]-
CAS Number:
27693-67-0
Molecular Formula:
C14H11NO4
Molecular Weight:
257.2414
IUPAC Name:
2-(3-carboxyanilino)benzoic acid
InChI:
InChI=1S/C14H11NO4/c16-13(17)9-4-3-5-10(8-9)15-12-7-2-1-6-11(12)14(18)19/h1-8,15H,(H,16,17)(H,18,19)
InChI Key:
XBGBRSWGOUAIBM-UHFFFAOYSA-N
SMILES:
OC(=O)c1cccc(c1)Nc1ccccc1C(=O)O
UNII:
H1C37ZB0P3
NSC Number:
113996
Properties
Complexity:
344
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
257.069g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
257.245g/mol
Monoisotopic Mass:
257.069g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
86.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.5
Literature
| Title | Journal |
|---|---|
| Development of potent and selective inhibitors of aldo-keto reductase 1C3 (type 5 17β-hydroxysteroid dehydrogenase) based on N-phenyl-aminobenzoates and their structure-activity relationships. | Journal of medicinal chemistry 20120308 |
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