2-[4-(4-methoxyphenyl)-1H-imidazol-1-yl]acetic acid

• ChemBase ID: 120884
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: n1c(cn(c1)CC(=O)O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1ncn(c1)CC(=O)O
• InChI: InChI=1S/C12H12N2O3/c1-17-10-4-2-9(3-5-10)11-6-14(8-13-11)7-12(15)16/h2-6,8H,7H2,1H3,(H,15,16)
• InChIKey: UAUMPWCZJRDXPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-methoxyphenyl)-1H-imidazol-1-yl]acetic acid
• IUPAC Traditional name: [4-(4-methoxyphenyl)imidazol-1-yl]acetic acid
• Synonyms: 2-(4-(4-methoxyphenyl)-1H-imidazol-1-yl)acetic acid

Database IDs

• PubChem SID: 162215237
• PubChem CID: 17723999

CALCULATED PROPERTIES

• Acid pKa: 3.6773922
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.04110281
• LogD (pH = 7.4): -1.3335954
• Log P: 0.1636891
• Molar Refractivity: 61.2215 cm^3
• Polarizability: 24.796566 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true