2-(1H-imidazol-1-yl)-1-phenylethan-1-one

• ChemBase ID: 310743
• Molecular Formular: C11H10N2O
• Molecular Mass: 186.2099
• Monoisotopic Mass: 186.07931295
• SMILES: n1(cncc1)CC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)Cn1cncc1
• InChI: InChI=1S/C11H10N2O/c14-11(8-13-7-6-12-9-13)10-4-2-1-3-5-10/h1-7,9H,8H2
• InChIKey: CVJNXVLQSKPUGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-imidazol-1-yl)-1-phenylethan-1-one
• IUPAC Traditional name: 2-(imidazol-1-yl)-1-phenylethanone
• Synonyms: 2-(1H-imidazol-1-yl)-1-phenylethanone

Database IDs

• CAS Number: 24155-34-8
• MDL Number: MFCD00107975

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.78578085
• LogD (pH = 7.4): 1.250301
• Log P: 1.3106742
• Molar Refractivity: 53.8112 cm^3
• Polarizability: 20.467709 Å^3
• Polar Surface Area: 34.89 Å^2