2-propanamidobenzoic acid

• ChemBase ID: 311154
• Molecular Formular: C10H11NO3
• Molecular Mass: 193.19924
• Monoisotopic Mass: 193.07389322
• SMILES: c1(c(NC(=O)CC)cccc1)C(=O)O
• Canonical SMILES: CCC(=O)Nc1ccccc1C(=O)O
• InChI: InChI=1S/C10H11NO3/c1-2-9(12)11-8-6-4-3-5-7(8)10(13)14/h3-6H,2H2,1H3,(H,11,12)(H,13,14)
• InChIKey: CZERPPGRNIIZJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-propanamidobenzoic acid
• IUPAC Traditional name: 2-propanamidobenzoic acid
• Synonyms: 2-(propionylamino)benzoic acid

Database IDs

• CAS Number: 19165-26-5
• MDL Number: MFCD00247023

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.28564593
• LogD (pH = 7.4): -1.1373404
• Log P: 2.219075
• Molar Refractivity: 52.8041 cm^3
• Polarizability: 19.405447 Å^3
• Polar Surface Area: 66.4 Å^2