8-amino-3-(2-hydroxyethyl)-2,4-dioxo-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-7-sulfonic acid

• ChemBase编号: 120343
• 分子式: C14H12N2O6S
• 平均质量: 336.31988
• 单一同位素质量: 336.04160711
• SMILES: n1(c(=O)c2c3c(c1=O)cccc3c(c(S(=O)(=O)O)c2)N)CCO
• Canonical SMILES: OCCn1c(=O)c2cc(c(c3c2c(c1=O)ccc3)N)S(=O)(=O)O
• InChI: InChI=1S/C14H12N2O6S/c15-12-7-2-1-3-8-11(7)9(6-10(12)23(20,21)22)14(19)16(4-5-17)13(8)18/h1-3,6,17H,4-5,15H2,(H,20,21,22)
• InChIKey: HLUJFGIDURYWPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-amino-3-(2-hydroxyethyl)-2,4-dioxo-3-azatricyclo[7.3.1.0^5,^1^3]trideca-1(12),5(13),6,8,10-pentaene-7-sulfonic acid
• IUPAC传统名: 8-amino-3-(2-hydroxyethyl)-2,4-dioxo-3-azatricyclo[7.3.1.0^5,^1^3]trideca-1(12),5(13),6,8,10-pentaene-7-sulfonic acid
• 别名: 6-amino-2-(2-hydroxyethyl)-1,3-dioxo-2,3-dihydro-1H-benzo[de]isoquinoline-5-sulfonic acid

登记号

• PubChem SID: 162214696
• PubChem CID: 4266496

理论计算性质

• Acid pKa: -2.049932
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.807951
• LogD (pH = 7.4): -2.8079443
• Log P: -2.3175886
• 摩尔折射率: 82.2769 cm^3
• 极化性: 31.777357 Å^3
• 极化表面积: 138.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true