(2E)-3-(4-chlorophenyl)-N-hydroxyprop-2-enamide

• ChemBase ID: 5453
• Molecular Formular: C9H8ClNO2
• Molecular Mass: 197.61832
• Monoisotopic Mass: 197.02435618
• SMILES: O=C(NO)/C=C/c1ccc(Cl)cc1
• Canonical SMILES: ONC(=O)/C=C/c1ccc(cc1)Cl
• InChI: InChI=1S/C9H8ClNO2/c10-8-4-1-7(2-5-8)3-6-9(12)11-13/h1-6,13H,(H,11,12)/b6-3+
• InChIKey: YPYUWBDOEMPXSK-ZZXKWVIFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(4-chlorophenyl)-N-hydroxyprop-2-enamide
• IUPAC Traditional name: (2E)-3-(4-chlorophenyl)-N-hydroxyprop-2-enamide
• Synonyms: (2E)-3-(4-CHLOROPHENYL)-N-HYDROXYACRYLAMIDE

Database IDs

• PubChem SID: 99444290; 160968881
• PubChem CID: 11694089

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.555551
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9299686
• LogD (pH = 7.4): 1.9269991
• Log P: 1.9300066
• Molar Refractivity: 51.4515 cm^3
• Polarizability: 19.40322 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.65
• LOG S: -3.01
• Solubility (Water): 1.95e-01 g/l

DETAILS

DrugBank - DB07819

Drug information: experimental