3-[(4-acetylphenyl)carbamoyl]pyridine-2-carboxylic acid

• ChemBase ID: 74596
• Molecular Formular: C15H12N2O4
• Molecular Mass: 284.26678
• Monoisotopic Mass: 284.07970687
• SMILES: N(c1ccc(cc1)C(=O)C)C(=O)c1cccnc1C(=O)O
• Canonical SMILES: CC(=O)c1ccc(cc1)NC(=O)c1cccnc1C(=O)O
• InChI: InChI=1S/C15H12N2O4/c1-9(18)10-4-6-11(7-5-10)17-14(19)12-3-2-8-16-13(12)15(20)21/h2-8H,1H3,(H,17,19)(H,20,21)
• InChIKey: VQZBMQVKGKMEKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-acetylphenyl)carbamoyl]pyridine-2-carboxylic acid
• IUPAC Traditional name: 3-[(4-acetylphenyl)carbamoyl]pyridine-2-carboxylic acid
• Synonyms: 3-[N-(4-Acetylphenyl)carbamoyl]pyridine-2-carboxylic acid

Database IDs

• MDL Number: MFCD01859620
• PubChem SID: 162039515
• PubChem CID: 2737717

CALCULATED PROPERTIES

• Acid pKa: 0.3925366
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.74319977
• LogD (pH = 7.4): -1.9731238
• Log P: 0.3595879
• Molar Refractivity: 76.7216 cm^3
• Polarizability: 28.155937 Å^3
• Polar Surface Area: 96.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true