8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaene-6,10-dicarboxylic acid

• ChemBase编号: 3338
• 分子式: C14H8O5
• 平均质量: 256.21032
• 单一同位素质量: 256.03717336
• SMILES: c1c(c2c(cc1)c1c(o2)c(ccc1)C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)c1cccc2c1oc1c2cccc1C(=O)O
• InChI: InChI=1S/C14H8O5/c15-13(16)9-5-1-3-7-8-4-2-6-10(14(17)18)12(8)19-11(7)9/h1-6H,(H,15,16)(H,17,18)
• InChIKey: HBBGSNOHAGNQRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaene-6,10-dicarboxylic acid
• IUPAC传统名: 8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaene-6,10-dicarboxylic acid
• 别名: Dibenzofuran-4,6-Dicarboxylic Acid

登记号

• PubChem SID: 160966779; 46504699
• PubChem CID: 3022

理论计算性质

ALOGPS 2.1

• 溶解度: 7.27e-02 g/l
• Log P: 2.38
• LOG S: -3.55

JChem

• Acid pKa: 2.86876
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0924127
• LogD (pH = 7.4): -4.417941
• Log P: 2.466413
• 摩尔折射率: 65.7392 cm^3
• 极化性: 26.883547 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

详细说明

DrugBank - DB03682

Drug information: experimental