4-[(1E)-2-(4-chlorophenyl)-1-(hydroxyimino)ethyl]benzene-1,3-diol

• ChemBase ID: 123092
• Molecular Formular: C14H12ClNO3
• Molecular Mass: 277.70298
• Monoisotopic Mass: 277.05057093
• SMILES: c1(/C(=N/O)/Cc2ccc(Cl)cc2)c(cc(cc1)O)O
• Canonical SMILES: O/N=C(/c1ccc(cc1O)O)\Cc1ccc(cc1)Cl
• InChI: InChI=1S/C14H12ClNO3/c15-10-3-1-9(2-4-10)7-13(16-19)12-6-5-11(17)8-14(12)18/h1-6,8,17-19H,7H2/b16-13+
• InChIKey: ITLXUOJUJUPZTB-DTQAZKPQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1E)-2-(4-chlorophenyl)-1-(hydroxyimino)ethyl]benzene-1,3-diol
• IUPAC Traditional name: 4-[(1E)-2-(4-chlorophenyl)-1-(hydroxyimino)ethyl]benzene-1,3-diol
• Synonyms: (E)-2-(4-chlorophenyl)-1-(2,4-dihydroxyphenyl)ethanone oxime

Database IDs

• PubChem SID: 162217445
• PubChem CID: 42648475

CALCULATED PROPERTIES

• Acid pKa: 6.8741536
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.353711
• LogD (pH = 7.4): 2.7370474
• Log P: 3.371627
• Molar Refractivity: 73.771 cm^3
• Polarizability: 28.100838 Å^3
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true