5-methoxy-2-[nitroso(phenyl)amino]benzoic acid

• ChemBase ID: 85455
• Molecular Formular: C14H12N2O4
• Molecular Mass: 272.25608
• Monoisotopic Mass: 272.07970687
• SMILES: N(c1ccc(cc1C(=O)O)OC)(c1ccccc1)N=O
• Canonical SMILES: O=NN(c1ccc(cc1C(=O)O)OC)c1ccccc1
• InChI: InChI=1S/C14H12N2O4/c1-20-11-7-8-13(12(9-11)14(17)18)16(15-19)10-5-3-2-4-6-10/h2-9H,1H3,(H,17,18)
• InChIKey: LBYHFSOQPUHNDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-2-[nitroso(phenyl)amino]benzoic acid
• IUPAC Traditional name: 5-methoxy-2-[nitroso(phenyl)amino]benzoic acid
• Synonyms: 5-methoxy-2-(2-oxo-1-phenylhydrazino)benzoic acid

Database IDs

• MDL Number: MFCD00175812
• PubChem SID: 162072571
• PubChem CID: 3632039

CALCULATED PROPERTIES

• Acid pKa: 2.9391234
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.33671674
• LogD (pH = 7.4): -0.6269447
• Log P: 2.8544424
• Molar Refractivity: 73.3251 cm^3
• Polarizability: 26.948767 Å^3
• Polar Surface Area: 79.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true