4,5-dihydroxy-1-nitro-9,10-dihydroanthracene-9,10-dione

• ChemBase编号: 2740
• 分子式: C14H7NO6
• 平均质量: 285.20848
• 单一同位素质量: 285.02733695
• SMILES: c1(c2c(c(cc1)[N+](=O)[O-])C(=O)c1c(C2=O)c(ccc1)O)O
• Canonical SMILES: O=C1c2cccc(c2C(=O)c2c1c(ccc2O)[N+](=O)[O-])O
• InChI: InChI=1S/C14H7NO6/c16-8-3-1-2-6-10(8)14(19)12-9(17)5-4-7(15(20)21)11(12)13(6)18/h1-5,16-17H
• InChIKey: RIYCICFDXLNQPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-dihydroxy-1-nitro-9,10-dihydroanthracene-9,10-dione
• IUPAC传统名: 4,5-dihydroxy-1-nitroanthracene-9,10-dione
• 别名: 1,8-Di-Hydroxy-4-Nitro-Anthraquinone

登记号

• PubChem SID: 160966188; 46507700
• PubChem CID: 4634231

理论计算性质

JChem

• Acid pKa: 7.114786
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.5412364
• LogD (pH = 7.4): 3.0783124
• Log P: 3.5515597
• 摩尔折射率: 72.4375 cm^3
• 极化性: 26.49062 Å^3
• 极化表面积: 120.42 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.02
• LOG S: -3.18
• 溶解度: 1.90e-01 g/l

详细说明

DrugBank - DB03035

Drug information: experimental