1-carbamoyl-2,3,4,9-tetrahydro-1H-carbazole-8-carboxylic acid

• ChemBase编号: 190578
• 分子式: C14H14N2O3
• 平均质量: 258.27256
• 单一同位素质量: 258.10044232
• SMILES: c12[nH]c3c(C(=O)O)cccc3c1CCCC2C(=O)N
• Canonical SMILES: NC(=O)C1CCCc2c1[nH]c1c2cccc1C(=O)O
• InChI: InChI=1S/C14H14N2O3/c15-13(17)9-5-1-3-7-8-4-2-6-10(14(18)19)12(8)16-11(7)9/h2,4,6,9,16H,1,3,5H2,(H2,15,17)(H,18,19)
• InChIKey: LATKPJLZFSPXHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-carbamoyl-2,3,4,9-tetrahydro-1H-carbazole-8-carboxylic acid
• IUPAC传统名: 8-carbamoyl-6,7,8,9-tetrahydro-5H-carbazole-1-carboxylic acid

登记号

• PubChem SID: 164246488
• PubChem CID: 3625178

理论计算性质

• Acid pKa: 3.0958586
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.8568223
• LogD (pH = 7.4): -1.9443961
• Log P: 1.517648
• 摩尔折射率: 69.8225 cm^3
• 极化性: 27.4676 Å^3
• 极化表面积: 96.18 Å^2
• 可自由旋转的化学键: 2
• 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