3-fluoro-4-[2-(4-hydroxyphenyl)-1H-imidazol-1-yl]benzoic acid

• ChemBase ID: 541854
• Molecular Formular: C16H11FN2O3
• Molecular Mass: 298.2685432
• Monoisotopic Mass: 298.07537044
• SMILES: n1(c(ncc1)c1ccc(cc1)O)c1c(cc(C(=O)O)cc1)F
• Canonical SMILES: Oc1ccc(cc1)c1nccn1c1ccc(cc1F)C(=O)O
• InChI: InChI=1S/C16H11FN2O3/c17-13-9-11(16(21)22)3-6-14(13)19-8-7-18-15(19)10-1-4-12(20)5-2-10/h1-9,20H,(H,21,22)
• InChIKey: LOTUSVXOOPYAHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-[2-(4-hydroxyphenyl)-1H-imidazol-1-yl]benzoic acid
• IUPAC Traditional name: 3-fluoro-4-[2-(4-hydroxyphenyl)imidazol-1-yl]benzoic acid
• Synonyms: 3-fluoro-4-[2-(4-hydroxyphenyl)-1H-imidazol-1-yl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.3377013
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0080683
• LogD (pH = 7.4): 0.6699167
• Log P: 2.1088493
• Molar Refractivity: 98.5615 cm^3
• Polarizability: 30.278355 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.0
• LOG S: -4.21
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 3