8,8-dioxo-8λ6-thia-1,9-diazatricyclo[8.5.0.02,7]pentadeca-2(7),3,5,9-tetraene-5-carboxylic acid

• ChemBase编号: 232681
• 分子式: C13H14N2O4S
• 平均质量: 294.32626
• 单一同位素质量: 294.06742794
• SMILES: S1(=O)(=O)N=C2N(c3c1cc(C(=O)O)cc3)CCCCC2
• Canonical SMILES: OC(=O)c1ccc2c(c1)S(=O)(=O)N=C1N2CCCCC1
• InChI: InChI=1S/C13H14N2O4S/c16-13(17)9-5-6-10-11(8-9)20(18,19)14-12-4-2-1-3-7-15(10)12/h5-6,8H,1-4,7H2,(H,16,17)
• InChIKey: LXTCNNVZBLXVHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8,8-dioxo-8λ^6-thia-1,9-diazatricyclo[8.5.0.0^2,^7]pentadeca-2(7),3,5,9-tetraene-5-carboxylic acid
• IUPAC传统名: 8,8-dioxo-8λ^6-thia-1,9-diazatricyclo[8.5.0.0^2,^7]pentadeca-2(7),3,5,9-tetraene-5-carboxylic acid
• 别名: 8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylic acid 5,5-dioxide

登记号

• MDL号: MFCD04624234
• PubChem SID: 164288591
• PubChem CID: 2400422

理论计算性质

• Acid pKa: 4.2717957
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.08892156
• LogD (pH = 7.4): -1.6431007
• Log P: 1.3410977
• 摩尔折射率: 73.6243 cm^3
• 极化性: 28.334738 Å^3
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.391

产品相关信息

• 纯度: 95%