(2Z)-3-(2,3-dihydro-1H-indol-7-yl)-2-(phosphonomethyl)prop-2-enoic acid

• ChemBase编号: 220640
• 分子式: C12H14NO5P
• 平均质量: 283.217021
• 单一同位素质量: 283.06095918
• SMILES: C(=C\c1c2NCCc2ccc1)(/C(=O)O)\CP(=O)(O)O
• Canonical SMILES: OC(=O)/C(=C/c1cccc2c1NCC2)/CP(=O)(O)O
• InChI: InChI=1S/C12H14NO5P/c14-12(15)10(7-19(16,17)18)6-9-3-1-2-8-4-5-13-11(8)9/h1-3,6,13H,4-5,7H2,(H,14,15)(H2,16,17,18)/b10-6+
• InChIKey: HHUQVUAPLRCDPG-UXBLZVDNSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-3-(2,3-dihydro-1H-indol-7-yl)-2-(phosphonomethyl)prop-2-enoic acid
• IUPAC传统名: (2Z)-3-(2,3-dihydro-1H-indol-7-yl)-2-(phosphonomethyl)prop-2-enoic acid

登记号

• PubChem SID: 164276550
• PubChem CID: 29147005

理论计算性质

• Acid pKa: 1.7148563
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -2.9499245
• LogD (pH = 7.4): -5.0190544
• Log P: -0.84302133
• 摩尔折射率: 71.7356 cm^3
• 极化性: 26.357851 Å^3
• 极化表面积: 106.86 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