(S)-(4-nitrophenyl (4-carboxybutyl)phosphonate)

• ChemBase编号: 5920
• 分子式: C11H13NO7P-
• 平均质量: 302.197181
• 单一同位素质量: 302.04296339
• SMILES: c1([N+](=O)[O-])ccc(cc1)OP(=O)([O-])CCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCP(=O)(Oc1ccc(cc1)[N+](=O)[O-])[O-]
• InChI: InChI=1S/C11H14NO7P/c13-11(14)3-1-2-8-20(17,18)19-10-6-4-9(5-7-10)12(15)16/h4-7H,1-3,8H2,(H,13,14)(H,17,18)/p-1
• InChIKey: XVVZSEXTAACTPS-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: (S)-(4-nitrophenyl (4-carboxybutyl)phosphonate)
• IUPAC传统名: (S)-(4-nitrophenyl 4-carboxybutylphosphonate)
• 别名: 5-(PARA-NITROPHENYL PHOSPHONATE)-PENTANOIC ACID

登记号

• PubChem SID: 99444767; 160969345
• PubChem CID: 3256861

理论计算性质

JChem

• Acid pKa: 1.811875
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5484595
• LogD (pH = 7.4): -4.18405
• Log P: 1.3862689
• 摩尔折射率: 67.9047 cm^3
• 极化性: 26.480873 Å^3
• 极化表面积: 132.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.51
• LOG S: -2.51
• 溶解度: 9.87e-01 g/l

详细说明

DrugBank - DB08296

Drug information: experimental