2-[(1-chloro-4-hydroxyisoquinolin-3-yl)formamido]acetic acid

• ChemBase编号: 6290
• 分子式: C12H9ClN2O4
• 平均质量: 280.66386
• 单一同位素质量: 280.02508446
• SMILES: O=C(O)CNC(=O)c1nc(Cl)c2c(c1O)cccc2
• Canonical SMILES: OC(=O)CNC(=O)c1nc(Cl)c2c(c1O)cccc2
• InChI: InChI=1S/C12H9ClN2O4/c13-11-7-4-2-1-3-6(7)10(18)9(15-11)12(19)14-5-8(16)17/h1-4,18H,5H2,(H,14,19)(H,16,17)
• InChIKey: OUQVKRKGTAUJQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-chloro-4-hydroxyisoquinolin-3-yl)formamido]acetic acid
• IUPAC传统名: [(1-chloro-4-hydroxyisoquinolin-3-yl)formamido]acetic acid
• 别名: N-[(1-CHLORO-4-HYDROXYISOQUINOLIN-3-YL)CARBONYL]GLYCINE

登记号

• PubChem SID: 162103458
• PubChem CID: 6914666

理论计算性质

JChem

• Acid pKa: 3.1781414
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.4519943
• LogD (pH = 7.4): -1.9835198
• Log P: 1.8538567
• 摩尔折射率: 67.886 cm^3
• 极化性: 26.594555 Å^3
• 极化表面积: 99.52 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: 2.39
• LOG S: -3.23
• 溶解度: 1.67e-01 g/l

详细说明

DrugBank - DB08687

Drug information: experimental