2-(3-oxo-2,3,5,6,7,8-hexahydrocinnolin-2-yl)acetic acid

• ChemBase编号: 124456
• 分子式: C10H12N2O3
• 平均质量: 208.21388
• 单一同位素质量: 208.08479225
• SMILES: n1(nc2c(cc1=O)CCCC2)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nc2CCCCc2cc1=O
• InChI: InChI=1S/C10H12N2O3/c13-9-5-7-3-1-2-4-8(7)11-12(9)6-10(14)15/h5H,1-4,6H2,(H,14,15)
• InChIKey: YCBFCFXGJKVRHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-oxo-2,3,5,6,7,8-hexahydrocinnolin-2-yl)acetic acid
• IUPAC传统名: (3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetic acid
• 别名: 2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2(3H)-yl)acetic acid

登记号

• PubChem SID: 162218809
• PubChem CID: 51048589

理论计算性质

• Acid pKa: 3.7928164
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2274432
• LogD (pH = 7.4): -2.783976
• Log P: 0.48169085
• 摩尔折射率: 53.2015 cm^3
• 极化性: 19.982813 Å^3
• 极化表面积: 69.97 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true