2-(2-acetamidophenyl)-2-oxoacetic acid

• ChemBase ID: 193226
• Molecular Formular: C10H9NO4
• Molecular Mass: 207.18276
• Monoisotopic Mass: 207.05315777
• SMILES: C(=O)(c1c(NC(=O)C)cccc1)C(=O)O
• Canonical SMILES: CC(=O)Nc1ccccc1C(=O)C(=O)O
• InChI: InChI=1S/C10H9NO4/c1-6(12)11-8-5-3-2-4-7(8)9(13)10(14)15/h2-5H,1H3,(H,11,12)(H,14,15)
• InChIKey: PFDOFIAJRUIUIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-acetamidophenyl)-2-oxoacetic acid
• IUPAC Traditional name: (2-acetamidophenyl)(oxo)acetic acid

Database IDs

• PubChem SID: 164249136
• PubChem CID: 1714907

CALCULATED PROPERTIES

• Acid pKa: 2.6134434
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4201022
• LogD (pH = 7.4): -2.1279066
• Log P: 1.3781978
• Molar Refractivity: 53.1187 cm^3
• Polarizability: 19.536974 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds