2-[3-bromo-5-(5-carbamimidoyl-1H-indol-2-yl)-4-hydroxyphenyl]acetic acid

• ChemBase编号: 4131
• 分子式: C17H14BrN3O3
• 平均质量: 388.21536
• 单一同位素质量: 387.02185332
• SMILES: NC(=N)c1ccc2[nH]c(cc2c1)c1cc(CC(=O)O)cc(Br)c1O
• Canonical SMILES: OC(=O)Cc1cc(Br)c(c(c1)c1cc2c([nH]1)ccc(c2)C(=N)N)O
• InChI: InChI=1S/C17H14BrN3O3/c18-12-4-8(5-15(22)23)3-11(16(12)24)14-7-10-6-9(17(19)20)1-2-13(10)21-14/h1-4,6-7,21,24H,5H2,(H3,19,20)(H,22,23)
• InChIKey: VIZNZQTZRMTYPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-bromo-5-(5-carbamimidoyl-1H-indol-2-yl)-4-hydroxyphenyl]acetic acid
• IUPAC传统名: [3-bromo-5-(5-carbamimidoyl-1H-indol-2-yl)-4-hydroxyphenyl]acetic acid
• 别名: CRA_9678

登记号

• PubChem SID: 46505040; 160967563
• PubChem CID: 17753799; 447512

理论计算性质

JChem

• Acid pKa: 3.4407372
• 质子受体: 5
• 质子供体: 5
• LogD (pH = 5.5): 1.0129013
• LogD (pH = 7.4): 0.8747136
• Log P: 1.0104486
• 摩尔折射率: 104.742 cm^3
• 极化性: 37.65825 Å^3
• 极化表面积: 123.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.0
• LOG S: -4.93
• 溶解度: 5.33e-03 g/l

详细说明

DrugBank - DB04563

Drug information: experimental