2,3,5,6,8-pentahydroxy-1,4-dihydronaphthalene-1,4-dione

• ChemBase编号: 125201
• 分子式: C10H6O7
• 平均质量: 238.15044
• 单一同位素质量: 238.01135253
• SMILES: Oc1c(O)cc(O)c2C(=O)C(=C(O)C(=O)c12)O
• Canonical SMILES: OC1=C(O)C(=O)c2c(C1=O)c(O)c(cc2O)O
• InChI: InChI=1S/C10H6O7/c11-2-1-3(12)6(13)5-4(2)7(14)9(16)10(17)8(5)15/h1,11-13,16-17H
• InChIKey: HYVDWYISUNRFCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,5,6,8-pentahydroxy-1,4-dihydronaphthalene-1,4-dione
• IUPAC传统名: 2,3,5,6,8-pentahydroxynaphthalene-1,4-dione
• 别名: 2,3,5,6,8-Pentahydroxy-1,4-naphthalenedione

登记号

• PubChem SID: 162219551
• PubChem CID: 10444193
• CHEMBL: 452666
• Chemspider ID: 10287017
• 维基百科标题: 2,3,5,6,8-Pentahydroxy-1,4-naphthalenedione

理论计算性质

• Acid pKa: 6.4153666
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): 0.7964485
• LogD (pH = 7.4): -0.24591877
• Log P: 0.8463066
• 摩尔折射率: 56.0607 cm^3
• 极化性: 20.160322 Å^3
• 极化表面积: 135.29 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true