6,7-dichloro-3,5,8-trihydroxy-2-methyl-1,4-dihydronaphthalene-1,4-dione

• ChemBase编号: 181089
• 分子式: C11H6Cl2O5
• 平均质量: 289.06834
• 单一同位素质量: 287.95922865
• SMILES: c12c(C(=O)C(=C(C1=O)C)O)c(c(c(c2O)Cl)Cl)O
• Canonical SMILES: OC1=C(C)C(=O)c2c(C1=O)c(O)c(c(c2O)Cl)Cl
• InChI: InChI=1S/C11H6Cl2O5/c1-2-7(14)3-4(11(18)8(2)15)10(17)6(13)5(12)9(3)16/h15-17H,1H3
• InChIKey: LGTPFUFUFYEBOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dichloro-3,5,8-trihydroxy-2-methyl-1,4-dihydronaphthalene-1,4-dione
• IUPAC传统名: 6,7-dichloro-3,5,8-trihydroxy-2-methylnaphthalene-1,4-dione

登记号

• PubChem SID: 164236999
• PubChem CID: 927605

理论计算性质

• Acid pKa: 6.438553
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.2248015
• LogD (pH = 7.4): 2.2011886
• Log P: 3.2721694
• 摩尔折射率: 66.0791 cm^3
• 极化性: 24.596956 Å^3
• 极化表面积: 94.83 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds