2-(4,5-dichloro-1H-imidazol-1-yl)-1-phenylethan-1-ol

• ChemBase ID: 123898
• Molecular Formular: C11H10Cl2N2O
• Molecular Mass: 257.1159
• Monoisotopic Mass: 256.01701831
• SMILES: n1(c(c(nc1)Cl)Cl)CC(c1ccccc1)O
• Canonical SMILES: OC(c1ccccc1)Cn1cnc(c1Cl)Cl
• InChI: InChI=1S/C11H10Cl2N2O/c12-10-11(13)15(7-14-10)6-9(16)8-4-2-1-3-5-8/h1-5,7,9,16H,6H2
• InChIKey: LKULNVAWIODSNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4,5-dichloro-1H-imidazol-1-yl)-1-phenylethan-1-ol
• IUPAC Traditional name: 2-(4,5-dichloroimidazol-1-yl)-1-phenylethanol
• Synonyms: 2-(4,5-dichloro-1H-imidazol-1-yl)-1-phenylethanol

Database IDs

• PubChem SID: 162218251
• PubChem CID: 49651913

CALCULATED PROPERTIES

• Acid pKa: 14.011936
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3143075
• LogD (pH = 7.4): 2.3158474
• Log P: 2.3158672
• Molar Refractivity: 65.1566 cm^3
• Polarizability: 24.876123 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true