| CAS Number | 159190-73-5 |
| Catalog Number | AG00AQGG(AGN-PC-0WAALS) |
| Chemical Name | 4-Nitro-3-(phenylamino)benzoic acid |
| IUPAC Name | 3-anilino-4-nitrobenzoic acid |
| InChI | InChI=1S/C13H10N2O4/c16-13(17)9-6-7-12(15(18)19)11(8-9)14-10-4-2-1-3-5-10/h1-8,14H,(H,16,17) |
| InChI Key | FVXNMUOKCJIVSY-UHFFFAOYSA-N |
| MDL Number | MFCD22549307 |
| Molecular Formula | C13H10N2O4 |
| Molecular Weight | 258.2295 |
| SMILES | OC(=O)c1ccc(c(c1)Nc1ccccc1)[N+](=O)[O-] |
| Synonyms | 4-Nitro-3-(phenylamino)benzoic acid,
159190-73-5,
ZINC95217827,
AKOS020990420,
V3578,
C13H10N2O4,
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| Complexity | 336 |
| 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 | 3.2 |
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Certificate of Analysis
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