4-(pyridine-3-amido)benzoic acid

• ChemBase ID: 180951
• Molecular Formular: C13H10N2O3
• Molecular Mass: 242.2301
• Monoisotopic Mass: 242.06914219
• SMILES: C(=O)(c1cnccc1)Nc1ccc(C(=O)O)cc1
• Canonical SMILES: O=C(c1cccnc1)Nc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C13H10N2O3/c16-12(10-2-1-7-14-8-10)15-11-5-3-9(4-6-11)13(17)18/h1-8H,(H,15,16)(H,17,18)
• InChIKey: LWFBUVHQVCTCKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164236861
• PubChem CID: 79836

CALCULATED PROPERTIES

• Acid pKa: 4.2421803
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.1442428
• LogD (pH = 7.4): -1.5556303
• Log P: 1.1728046
• Molar Refractivity: 66.6908 cm^3
• Polarizability: 24.386496 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds