3-[(6-methoxy-2-methylquinolin-4-yl)amino]benzoic acid

• ChemBase ID: 181092
• Molecular Formular: C18H16N2O3
• Molecular Mass: 308.33124
• Monoisotopic Mass: 308.11609238
• SMILES: c1(c2c(nc(c1)C)ccc(c2)OC)Nc1cc(C(=O)O)ccc1
• Canonical SMILES: COc1ccc2c(c1)c(Nc1cccc(c1)C(=O)O)cc(n2)C
• InChI: InChI=1S/C18H16N2O3/c1-11-8-17(15-10-14(23-2)6-7-16(15)19-11)20-13-5-3-4-12(9-13)18(21)22/h3-10H,1-2H3,(H,19,20)(H,21,22)
• InChIKey: HIIKTNLDOPHXLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(6-methoxy-2-methylquinolin-4-yl)amino]benzoic acid
• IUPAC Traditional name: 3-[(6-methoxy-2-methylquinolin-4-yl)amino]benzoic acid

Database IDs

• PubChem SID: 164237002
• PubChem CID: 797012

CALCULATED PROPERTIES

• Acid pKa: 4.743373
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2246724
• LogD (pH = 7.4): 1.1033425
• Log P: 1.1980549
• Molar Refractivity: 86.7764 cm^3
• Polarizability: 34.270683 Å^3
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds