5-(3-fluorophenyl)-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylic acid

• ChemBase ID: 94481
• Molecular Formular: C10H7FN2O3
• Molecular Mass: 222.1725832
• Monoisotopic Mass: 222.04407031
• SMILES: [nH]1c(c(c2cc(ccc2)F)[nH]c1=O)C(=O)O
• Canonical SMILES: Fc1cccc(c1)c1[nH]c(=O)[nH]c1C(=O)O
• InChI: InChI=1S/C10H7FN2O3/c11-6-3-1-2-5(4-6)7-8(9(14)15)13-10(16)12-7/h1-4H,(H,14,15)(H2,12,13,16)
• InChIKey: OAJKEHSHJIUGIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-fluorophenyl)-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylic acid
• IUPAC Traditional name: 5-(3-fluorophenyl)-2-oxo-1,3-dihydroimidazole-4-carboxylic acid
• Synonyms: 5-(3-fluorophenyl)-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD08458028
• PubChem SID: 162081135
• PubChem CID: 26985139

CALCULATED PROPERTIES

• Acid pKa: 2.863037
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.885268
• LogD (pH = 7.4): -2.789044
• Log P: 0.7003578
• Molar Refractivity: 53.5494 cm^3
• Polarizability: 19.48575 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true