2-chloro-5,8-dihydroxy-3-methoxy-1,4-dihydronaphthalene-1,4-dione

• ChemBase编号: 181725
• 分子式: C11H7ClO5
• 平均质量: 254.62328
• 单一同位素质量: 253.998201
• SMILES: C1(=C(C(=O)c2c(C1=O)c(ccc2O)O)OC)Cl
• Canonical SMILES: COC1=C(Cl)C(=O)c2c(C1=O)c(O)ccc2O
• InChI: InChI=1S/C11H7ClO5/c1-17-11-8(12)9(15)6-4(13)2-3-5(14)7(6)10(11)16/h2-3,13-14H,1H3
• InChIKey: LHKORPVWCWZALZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-5,8-dihydroxy-3-methoxy-1,4-dihydronaphthalene-1,4-dione
• IUPAC传统名: 2-chloro-5,8-dihydroxy-3-methoxynaphthalene-1,4-dione

登记号

• PubChem SID: 164237635
• PubChem CID: 378193

理论计算性质

• Acid pKa: 9.470669
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1702633
• LogD (pH = 7.4): 2.166661
• Log P: 2.1703093
• 摩尔折射率: 61.6549 cm^3
• 极化性: 22.59259 Å^3
• 极化表面积: 83.83 Å^2
• 可自由旋转的化学键: 1
• 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