2-(4-phenyl-1H-imidazol-1-yl)acetic acid

• ChemBase ID: 124835
• Molecular Formular: C11H10N2O2
• Molecular Mass: 202.2093
• Monoisotopic Mass: 202.07422757
• SMILES: n1c(cn(c1)CC(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)Cn1cnc(c1)c1ccccc1
• InChI: InChI=1S/C11H10N2O2/c14-11(15)7-13-6-10(12-8-13)9-4-2-1-3-5-9/h1-6,8H,7H2,(H,14,15)
• InChIKey: QRJDYIOTZDYGON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-phenyl-1H-imidazol-1-yl)acetic acid
• IUPAC Traditional name: (4-phenylimidazol-1-yl)acetic acid
• Synonyms: 2-(4-phenyl-1H-imidazol-1-yl)acetic acid

Database IDs

• PubChem SID: 162219188
• PubChem CID: 17723995

CALCULATED PROPERTIES

• Acid pKa: 4.134169
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.31432444
• LogD (pH = 7.4): -1.0780362
• Log P: 0.43497586
• Molar Refractivity: 54.7583 cm^3
• Polarizability: 22.280878 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true