(1R,6R)-2-(3-carboxypropanoyl)-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid

• ChemBase编号: 4519
• 分子式: C11H12O6
• 平均质量: 240.20938
• 单一同位素质量: 240.0633881
• SMILES: O=C(O)[C@H]1[C@@H](C=CC=C1C(=O)CCC(=O)O)O
• Canonical SMILES: OC(=O)CCC(=O)C1=CC=C[C@H]([C@@H]1C(=O)O)O
• InChI: InChI=1S/C11H12O6/c12-7(4-5-9(14)15)6-2-1-3-8(13)10(6)11(16)17/h1-3,8,10,13H,4-5H2,(H,14,15)(H,16,17)/t8-,10-/m1/s1
• InChIKey: QJYRAJSESKVEAE-PSASIEDQSA-N

名称和登记号

名称

• IUPAC标准名: (1R,6R)-2-(3-carboxypropanoyl)-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid
• IUPAC传统名: shchc
• 别名: 2-(3-CARBOXYPROPIONYL)-6-HYDROXY-CYCLOHEXA-2,4-DIENE CARBOXYLIC ACID

登记号

• PubChem SID: 99443335; 160967951
• PubChem CID: 5287432

理论计算性质

JChem

• Acid pKa: 3.6252124
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.3733246
• LogD (pH = 7.4): -6.628044
• Log P: -0.3190483
• 摩尔折射率: 57.8842 cm^3
• 极化性: 21.688732 Å^3
• 极化表面积: 111.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -0.41
• LOG S: -1.94
• 溶解度: 2.73e+00 g/l

详细说明

DrugBank - DB06864

Drug information: experimental