1-(1-carboxy-2-phenylethyl)-4,5-dimethyl-1H-imidazol-3-ium-3-olate

• ChemBase ID: 122507
• Molecular Formular: C14H16N2O3
• Molecular Mass: 260.28844
• Monoisotopic Mass: 260.11609238
• SMILES: [n+]1(cn(c(c1C)C)C(C(=O)O)Cc1ccccc1)[O-]
• Canonical SMILES: OC(=O)C(n1c[n+](c(c1C)C)[O-])Cc1ccccc1
• InChI: InChI=1S/C14H16N2O3/c1-10-11(2)16(19)9-15(10)13(14(17)18)8-12-6-4-3-5-7-12/h3-7,9,13H,8H2,1-2H3,(H,17,18)
• InChIKey: HHLHQCWJVHHZLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-carboxy-2-phenylethyl)-4,5-dimethyl-1H-imidazol-3-ium-3-olate
• IUPAC Traditional name: 3-(1-carboxy-2-phenylethyl)-4,5-dimethylimidazol-1-ium-1-olate
• Synonyms: 1-(1-carboxy-2-phenylethyl)-4,5-dimethyl-1H-imidazole 3-oxide

Database IDs

• PubChem SID: 162216860
• PubChem CID: 14539103

CALCULATED PROPERTIES

• Acid pKa: 3.8533556
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6996504
• LogD (pH = 7.4): -0.88654405
• Log P: 2.3507054
• Molar Refractivity: 71.8207 cm^3
• Polarizability: 26.789782 Å^3
• Polar Surface Area: 67.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true