2-[(1E)-1-(hydroxyimino)ethyl]benzoic acid

• ChemBase ID: 121891
• Molecular Formular: C9H9NO3
• Molecular Mass: 179.17266
• Monoisotopic Mass: 179.05824315
• SMILES: c1(c(/C(=N/O)/C)cccc1)C(=O)O
• Canonical SMILES: O/N=C(/c1ccccc1C(=O)O)\C
• InChI: InChI=1S/C9H9NO3/c1-6(10-13)7-4-2-3-5-8(7)9(11)12/h2-5,13H,1H3,(H,11,12)/b10-6+
• InChIKey: HRCAILHWVPAPRE-UXBLZVDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1E)-1-(hydroxyimino)ethyl]benzoic acid
• IUPAC Traditional name: 2-[(1E)-1-(hydroxyimino)ethyl]benzoic acid
• Synonyms: (E)-2-(1-(hydroxyimino)ethyl)benzoic acid

Database IDs

• PubChem SID: 162216244
• PubChem CID: 9557441

CALCULATED PROPERTIES

• Acid pKa: 3.4078014
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.89285773
• LogD (pH = 7.4): -2.2305832
• Log P: 1.063706
• Molar Refractivity: 47.5387 cm^3
• Polarizability: 17.775335 Å^3
• Polar Surface Area: 69.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true