4-(2-bromophenyl)-3H,3aH,4H,5H,9bH-cyclopenta[c]quinoline-6-carboxylic acid

• ChemBase编号: 189136
• 分子式: C19H16BrNO2
• 平均质量: 370.23984
• 单一同位素质量: 369.03644076
• SMILES: c12NC(C3C(c2cccc1C(=O)O)C=CC3)c1c(Br)cccc1
• Canonical SMILES: OC(=O)c1cccc2c1NC(C1C2C=CC1)c1ccccc1Br
• InChI: InChI=1S/C19H16BrNO2/c20-16-10-2-1-5-14(16)17-12-7-3-6-11(12)13-8-4-9-15(19(22)23)18(13)21-17/h1-6,8-12,17,21H,7H2,(H,22,23)
• InChIKey: GHNIMUHUJRZICV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-bromophenyl)-3H,3aH,4H,5H,9bH-cyclopenta[c]quinoline-6-carboxylic acid
• IUPAC传统名: 4-(2-bromophenyl)-3H,3aH,4H,5H,9bH-cyclopenta[c]quinoline-6-carboxylic acid

登记号

• PubChem SID: 164245046
• PubChem CID: 2882347

理论计算性质

• Acid pKa: 4.562303
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.0707674
• LogD (pH = 7.4): 2.2980623
• Log P: 5.0619698
• 摩尔折射率: 96.2598 cm^3
• 极化性: 35.452812 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds