1-(6-fluoro-4-oxo-4H-chromen-3-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid; acetic acid

• ChemBase编号: 188388
• 分子式: C23H19FN2O6
• 平均质量: 438.4051632
• 单一同位素质量: 438.12271456
• SMILES: c12c(c3c([nH]2)cccc3)CC(NC1c1c(=O)c2c(oc1)ccc(c2)F)C(=O)O.C(=O)(O)C
• Canonical SMILES: Fc1ccc2c(c1)c(=O)c(co2)C1NC(Cc2c1[nH]c1c2cccc1)C(=O)O.CC(=O)O
• InChI: InChI=1S/C21H15FN2O4.C2H4O2/c22-10-5-6-17-13(7-10)20(25)14(9-28-17)19-18-12(8-16(24-19)21(26)27)11-3-1-2-4-15(11)23-18;1-2(3)4/h1-7,9,16,19,23-24H,8H2,(H,26,27);1H3,(H,3,4)
• InChIKey: ZZEOMRQXYGHWMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-fluoro-4-oxo-4H-chromen-3-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid; acetic acid
• IUPAC传统名: 1-(6-fluoro-4-oxochromen-3-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid; acetic acid

登记号

• PubChem SID: 164244298
• PubChem CID: 52993597

理论计算性质

• Acid pKa: 1.3935239
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.33674452
• LogD (pH = 7.4): 0.08375281
• Log P: 0.340466
• 摩尔折射率: 98.4547 cm^3
• 极化性: 38.740303 Å^3
• 极化表面积: 91.42 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

• 成盐信息: CH3COOH
• 分类: Derivatives & analogs of Natural Compounds