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27693-70-5 | Benzoic acid, 2-[(3-nitrophenyl)amino]-
CAS No: 27693-70-5 Catalog No: AG002UI4 MDL No:MFCD00031221
Product Description
Catalog Number:
AG002UI4
Chemical Name:
Benzoic acid, 2-[(3-nitrophenyl)amino]-
CAS Number:
27693-70-5
Molecular Formula:
C13H10N2O4
Molecular Weight:
258.2295
MDL Number:
MFCD00031221
IUPAC Name:
2-(3-nitroanilino)benzoic acid
InChI:
InChI=1S/C13H10N2O4/c16-13(17)11-6-1-2-7-12(11)14-9-4-3-5-10(8-9)15(18)19/h1-8,14H,(H,16,17)
InChI Key:
NBJRFLIUYUFOIR-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cccc(c1)Nc1ccccc1C(=O)O
NSC Number:
509690
Properties
Complexity:
342
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
258.064g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
258.233g/mol
Monoisotopic Mass:
258.064g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
95.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.6
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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