2-chloro-N-[4-(4,5-dichloro-1H-imidazol-1-yl)phenyl]acetamide

• ChemBase ID: 82432
• Molecular Formular: C11H8Cl3N3O
• Molecular Mass: 304.55972
• Monoisotopic Mass: 302.97329493
• SMILES: n1(c2ccc(cc2)NC(=O)CCl)c(c(Cl)nc1)Cl
• Canonical SMILES: ClCC(=O)Nc1ccc(cc1)n1cnc(c1Cl)Cl
• InChI: InChI=1S/C11H8Cl3N3O/c12-5-9(18)16-7-1-3-8(4-2-7)17-6-15-10(13)11(17)14/h1-4,6H,5H2,(H,16,18)
• InChIKey: NCAZCVIQGCBQSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[4-(4,5-dichloro-1H-imidazol-1-yl)phenyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[4-(4,5-dichloroimidazol-1-yl)phenyl]acetamide
• Synonyms: N1-[4-(4,5-dichloro-1H-imidazol-1-yl)phenyl]-2-chloroacetamide

Database IDs

• MDL Number: MFCD00112948
• PubChem SID: 162069551
• PubChem CID: 2778546

CALCULATED PROPERTIES

• Acid pKa: 14.621117
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.198197
• LogD (pH = 7.4): 2.1989899
• Log P: 2.199
• Molar Refractivity: 84.2946 cm^3
• Polarizability: 28.09605 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true