(2Z,4E)-3-chloro-2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid

• ChemBase编号: 5160
• 分子式: C12H9ClO4
• 平均质量: 252.65046
• 单一同位素质量: 252.01893645
• SMILES: O=C(/C=C/C(=C(/O)\C(=O)O)/Cl)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)/C=C/C(=C(\C(=O)O)/O)/Cl
• InChI: InChI=1S/C12H9ClO4/c13-9(11(15)12(16)17)6-7-10(14)8-4-2-1-3-5-8/h1-7,15H,(H,16,17)/b7-6+,11-9-
• InChIKey: IBJDCVXDXGFGIO-FKTQTOOFSA-N

名称和登记号

名称

• IUPAC标准名: (2Z,4E)-3-chloro-2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid
• IUPAC传统名: (2Z,4E)-3-chloro-2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid
• 别名: (2Z,4E)-3-chloro-2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid

登记号

• PubChem SID: 99443987; 160968590
• PubChem CID: 17749729

理论计算性质

JChem

• Acid pKa: 3.2836268
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.23974827
• LogD (pH = 7.4): -1.4718525
• Log P: 1.9586458
• 摩尔折射率: 65.4263 cm^3
• 极化性: 23.988865 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: 2.1
• LOG S: -3.56
• 溶解度: 6.92e-02 g/l

详细说明

DrugBank - DB07516

Drug information: experimental