6-chloro-2-[(4-methoxyphenyl)amino]-3-nitrobenzoic acid

• ChemBase ID: 82017
• Molecular Formular: C14H11ClN2O5
• Molecular Mass: 322.70054
• Monoisotopic Mass: 322.03564914
• SMILES: [N+](=O)(c1c(c(c(cc1)Cl)C(=O)O)Nc1ccc(cc1)OC)[O-]
• Canonical SMILES: COc1ccc(cc1)Nc1c(ccc(c1C(=O)O)Cl)[N+](=O)[O-]
• InChI: InChI=1S/C14H11ClN2O5/c1-22-9-4-2-8(3-5-9)16-13-11(17(20)21)7-6-10(15)12(13)14(18)19/h2-7,16H,1H3,(H,18,19)
• InChIKey: TUMPLVXSHCYVQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-[(4-methoxyphenyl)amino]-3-nitrobenzoic acid
• IUPAC Traditional name: 6-chloro-2-[(4-methoxyphenyl)amino]-3-nitrobenzoic acid
• Synonyms: 6-chloro-2-(4-methoxyanilino)-3-nitrobenzoic acid

Database IDs

• MDL Number: MFCD00667218
• PubChem SID: 162069136
• PubChem CID: 2778012

CALCULATED PROPERTIES

• Acid pKa: 2.4167817
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.8064003
• LogD (pH = 7.4): 1.2426543
• Log P: 4.757112
• Molar Refractivity: 80.3931 cm^3
• Polarizability: 29.805584 Å^3
• Polar Surface Area: 104.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true