2-[(3-hydroxy-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl)amino]acetic acid

• ChemBase编号: 184989
• 分子式: C5H6N4O4
• 平均质量: 186.12554
• 单一同位素质量: 186.03890469
• SMILES: [nH]1c(=O)c(nnc1O)NCC(=O)O
• Canonical SMILES: OC(=O)CNc1nnc([nH]c1=O)O
• InChI: InChI=1S/C5H6N4O4/c10-2(11)1-6-3-4(12)7-5(13)9-8-3/h1H2,(H,6,8)(H,10,11)(H2,7,9,12,13)
• InChIKey: AKDVOVAHVTYWMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-hydroxy-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl)amino]acetic acid
• IUPAC传统名: [(3-hydroxy-5-oxo-4H-1,2,4-triazin-6-yl)amino]acetic acid

登记号

• PubChem SID: 164240899
• PubChem CID: 1268759

理论计算性质

• Acid pKa: 3.4413948
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -3.626801
• LogD (pH = 7.4): -5.9115806
• Log P: -1.5341101
• 摩尔折射率: 38.2857 cm^3
• 极化性: 14.393309 Å^3
• 极化表面积: 123.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds