5-hydroxy-6-methoxy-9-nitro-14,16-dioxatetracyclo[8.7.0.0^{2,7}.0^{13,17}]heptadeca-1(17),2,4,6,8,10,12-heptaene-11-carboxylic acid

• ChemBase编号: 2362
• 分子式: C17H11NO8
• 平均质量: 357.27114
• 单一同位素质量: 357.04846632
• SMILES: c1(cc2c(c3c1c(cc1c3ccc(c1OC)O)[N+](=O)[O-])OCO2)C(=O)O
• Canonical SMILES: COc1c(O)ccc2c1cc([N+](=O)[O-])c1c2c2OCOc2cc1C(=O)O
• InChI: InChI=1S/C17H11NO8/c1-24-15-8-4-10(18(22)23)13-9(17(20)21)5-12-16(26-6-25-12)14(13)7(8)2-3-11(15)19/h2-5,19H,6H2,1H3,(H,20,21)
• InChIKey: UCLGCTLOEZZSLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-6-methoxy-9-nitro-14,16-dioxatetracyclo[8.7.0.0^{2,7}.0^{13,17}]heptadeca-1(17),2,4,6,8,10,12-heptaene-11-carboxylic acid
• IUPAC传统名: 5-hydroxy-6-methoxy-9-nitro-14,16-dioxatetracyclo[8.7.0.0^{2,7}.0^{13,17}]heptadeca-1(17),2,4,6,8,10,12-heptaene-11-carboxylic acid
• 别名: 9-Hydroxy-8-Methoxy-6-Nitro-Phenanthrol[3,4-D][1,3]Dioxole-5-Carboxylic Acid

登记号

• PubChem SID: 160965813; 46505836
• PubChem CID: 1941

理论计算性质

JChem

• Acid pKa: 3.3241537
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.55182886
• LogD (pH = 7.4): -0.71110284
• Log P: 2.7117634
• 摩尔折射率: 87.7503 cm^3
• 极化性: 35.17982 Å^3
• 极化表面积: 131.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.53
• LOG S: -3.68
• 溶解度: 7.47e-02 g/l

详细说明

DrugBank - DB02636

Drug information: experimental