(2Z,4E)-3-fluoro-6-(4-fluorophenyl)-2-hydroxy-6-oxohexa-2,4-dienoic acid

• ChemBase编号: 5154
• 分子式: C12H8F2O4
• 平均质量: 254.1863264
• 单一同位素质量: 254.03906518
• SMILES: OC(=O)/C(=C(/F)\C=C\C(=O)c1ccc(cc1)F)/O
• Canonical SMILES: O=C(c1ccc(cc1)F)/C=C/C(=C(\C(=O)O)/O)/F
• InChI: InChI=1S/C12H8F2O4/c13-8-3-1-7(2-4-8)10(15)6-5-9(14)11(16)12(17)18/h1-6,16H,(H,17,18)/b6-5+,11-9-
• InChIKey: CPZFGNOKCMJZFO-BTHQEHEQSA-N

名称和登记号

名称

• IUPAC标准名: (2Z,4E)-3-fluoro-6-(4-fluorophenyl)-2-hydroxy-6-oxohexa-2,4-dienoic acid
• IUPAC传统名: (2Z,4E)-3-fluoro-6-(4-fluorophenyl)-2-hydroxy-6-oxohexa-2,4-dienoic acid
• 别名: 3-fluoro-6-(4-fluorophenyl)-2-hydroxy-6-oxohexa-2,4-dienoic acid

登记号

• PubChem SID: 99443981; 160968584
• PubChem CID: 23636976

理论计算性质

JChem

• Acid pKa: 3.0401063
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.78599966
• LogD (pH = 7.4): -1.8387786
• Log P: 1.640005
• 摩尔折射率: 61.0543 cm^3
• 极化性: 21.687302 Å^3
• 极化表面积: 74.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.52
• LOG S: -4.21
• 溶解度: 1.55e-02 g/l

详细说明

DrugBank - DB07510

Drug information: experimental