2-oxo-2-(2-propanamidophenyl)acetic acid

• ChemBase ID: 311591
• Molecular Formular: C11H11NO4
• Molecular Mass: 221.20934
• Monoisotopic Mass: 221.06880784
• SMILES: C(=O)(c1c(NC(=O)CC)cccc1)C(=O)O
• Canonical SMILES: CCC(=O)Nc1ccccc1C(=O)C(=O)O
• InChI: InChI=1S/C11H11NO4/c1-2-9(13)12-8-6-4-3-5-7(8)10(14)11(15)16/h3-6H,2H2,1H3,(H,12,13)(H,15,16)
• InChIKey: XDZDGUFFZKSXRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-2-(2-propanamidophenyl)acetic acid
• IUPAC Traditional name: oxo(2-propanamidophenyl)acetic acid
• Synonyms: oxo[2-(propionylamino)phenyl]acetic acid

Database IDs

• CAS Number: 352330-52-0
• MDL Number: MFCD02376096

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6194335
• LogD (pH = 7.4): -1.4201751
• Log P: 2.0787337
• Molar Refractivity: 57.7456 cm^3
• Polarizability: 21.361319 Å^3
• Polar Surface Area: 83.47 Å^2