3-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]propanoic acid

• ChemBase ID: 28115
• Molecular Formular: C18H16N2O2S
• Molecular Mass: 324.39684
• Monoisotopic Mass: 324.09324876
• SMILES: c1(c([nH]c(n1)SCCC(=O)O)c1ccccc1)c1ccccc1
• Canonical SMILES: OC(=O)CCSc1nc(c([nH]1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C18H16N2O2S/c21-15(22)11-12-23-18-19-16(13-7-3-1-4-8-13)17(20-18)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,19,20)(H,21,22)
• InChIKey: JUDBPWPPVSRQPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]propanoic acid
• IUPAC Traditional name: 3-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]propanoic acid
• Synonyms: 3-[(4,5-Diphenyl-1H-imidazol-2-yl)thio]-propanoic acid

Database IDs

• MDL Number: MFCD00715056
• PubChem SID: 160991422
• PubChem CID: 882774

CALCULATED PROPERTIES

• Acid pKa: 4.5945563
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1604168
• LogD (pH = 7.4): 1.4382358
• Log P: 3.8671765
• Molar Refractivity: 91.8561 cm^3
• Polarizability: 38.191845 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false