3-[(2-carboxylatoethyl)carbamoyl]-5-hydroxypyridin-1-ium

• ChemBase编号: 181744
• 分子式: C9H10N2O4
• 平均质量: 210.1867
• 单一同位素质量: 210.06405681
• SMILES: c1(C(=O)NCCC(=O)[O-])cc(c[nH+]c1)O
• Canonical SMILES: [O-]C(=O)CCNC(=O)c1c[nH+]cc(c1)O
• InChI: InChI=1S/C9H10N2O4/c12-7-3-6(4-10-5-7)9(15)11-2-1-8(13)14/h3-5,12H,1-2H2,(H,11,15)(H,13,14)
• InChIKey: FHPYYJWFQPMLGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-carboxylatoethyl)carbamoyl]-5-hydroxypyridin-1-ium
• IUPAC传统名: 3-[(2-carboxylatoethyl)carbamoyl]-5-hydroxypyridin-1-ium

登记号

• PubChem SID: 164237654
• PubChem CID: 4299371

理论计算性质

• Acid pKa: 2.8060164
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.7562625
• LogD (pH = 7.4): -4.2248917
• Log P: -1.7033244
• 摩尔折射率: 62.7369 cm^3
• 极化性: 19.179937 Å^3
• 极化表面积: 103.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds