2-[(4-hydroxy-8-iodoisoquinolin-3-yl)formamido]acetic acid

• ChemBase编号: 4765
• 分子式: C12H9IN2O4
• 平均质量: 372.11533
• 单一同位素质量: 371.96070478
• SMILES: c1cc(c2c(c1)c(c(nc2)C(=O)NCC(=O)O)O)I
• Canonical SMILES: Oc1c(ncc2c1cccc2I)C(=O)NCC(=O)O
• InChI: InChI=1S/C12H9IN2O4/c13-8-3-1-2-6-7(8)4-14-10(11(6)18)12(19)15-5-9(16)17/h1-4,18H,5H2,(H,15,19)(H,16,17)
• InChIKey: FUMNLXHPILGSLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-hydroxy-8-iodoisoquinolin-3-yl)formamido]acetic acid
• IUPAC传统名: [(4-hydroxy-8-iodoisoquinolin-3-yl)formamido]acetic acid
• 别名: N-[(4-HYDROXY-8-IODOISOQUINOLIN-3-YL)CARBONYL]GLYCINE

登记号

• PubChem SID: 99443583; 160968197
• PubChem CID: 6914624

理论计算性质

JChem

• Acid pKa: 2.6660821
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.81655896
• LogD (pH = 7.4): -1.8111675
• Log P: 1.8227785
• 摩尔折射率: 75.3824 cm^3
• 极化性: 29.872494 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: 2.26
• LOG S: -3.45
• 溶解度: 1.32e-01 g/l

详细说明

DrugBank - DB07112

Drug information: experimental