4-methoxy-3-(pyridine-3-amido)benzoic acid

• ChemBase ID: 224059
• Molecular Formular: C14H12N2O4
• Molecular Mass: 272.25608
• Monoisotopic Mass: 272.07970687
• SMILES: C(=O)(Nc1cc(C(=O)O)ccc1OC)c1cnccc1
• Canonical SMILES: COc1ccc(cc1NC(=O)c1cccnc1)C(=O)O
• InChI: InChI=1S/C14H12N2O4/c1-20-12-5-4-9(14(18)19)7-11(12)16-13(17)10-3-2-6-15-8-10/h2-8H,1H3,(H,16,17)(H,18,19)
• InChIKey: NEIAFYZFAIDVCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-(pyridine-3-amido)benzoic acid
• IUPAC Traditional name: 4-methoxy-3-(pyridine-3-amido)benzoic acid

Database IDs

• PubChem SID: 164279969
• PubChem CID: 28675180

CALCULATED PROPERTIES

• Acid pKa: 4.297753
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.04968987
• LogD (pH = 7.4): -1.6681478
• Log P: 1.0411164
• Molar Refractivity: 73.154 cm^3
• Polarizability: 26.93004 Å^3
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds