3-[(3-carboxylatopropyl)carbamoyl]-5-hydroxypyridin-1-ium

• ChemBase编号: 181252
• 分子式: C10H12N2O4
• 平均质量: 224.21328
• 单一同位素质量: 224.07970687
• SMILES: c1(C(=O)NCCCC(=O)[O-])cc(c[nH+]c1)O
• Canonical SMILES: [O-]C(=O)CCCNC(=O)c1c[nH+]cc(c1)O
• InChI: InChI=1S/C10H12N2O4/c13-8-4-7(5-11-6-8)10(16)12-3-1-2-9(14)15/h4-6,13H,1-3H2,(H,12,16)(H,14,15)
• InChIKey: SLNRADBTOAQAHM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164237162
• PubChem CID: 3279961

理论计算性质

• Acid pKa: 2.8423502
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.466253
• LogD (pH = 7.4): -3.9362333
• Log P: -1.3999133
• 摩尔折射率: 67.4919 cm^3
• 极化性: 20.99744 Å^3
• 极化表面积: 103.6 Å^2
• 可自由旋转的化学键: 5
• 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