2-{[(6-methoxypyridin-3-yl)carbamoyl]methyl}benzoic acid

• ChemBase ID: 226324
• Molecular Formular: C15H14N2O4
• Molecular Mass: 286.28266
• Monoisotopic Mass: 286.09535694
• SMILES: C(=O)(Cc1c(C(=O)O)cccc1)Nc1cnc(cc1)OC
• Canonical SMILES: COc1ccc(cn1)NC(=O)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C15H14N2O4/c1-21-14-7-6-11(9-16-14)17-13(18)8-10-4-2-3-5-12(10)15(19)20/h2-7,9H,8H2,1H3,(H,17,18)(H,19,20)
• InChIKey: PVGDHEPWIVKOOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(6-methoxypyridin-3-yl)carbamoyl]methyl}benzoic acid
• IUPAC Traditional name: 2-{[(6-methoxypyridin-3-yl)carbamoyl]methyl}benzoic acid

Database IDs

• PubChem SID: 164282234
• PubChem CID: 71692271

CALCULATED PROPERTIES

• Acid pKa: 3.8585181
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.2695955
• LogD (pH = 7.4): -1.3158689
• Log P: 1.8196355
• Molar Refractivity: 77.5189 cm^3
• Polarizability: 28.785269 Å^3
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds