3-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenol; acetic acid

• ChemBase编号: 187935
• 分子式: C19H20N2O3
• 平均质量: 324.3737
• 单一同位素质量: 324.14739251
• SMILES: c12[nH]c3c(c1CCNC2c1cc(O)ccc1)cccc3.C(=O)(O)C
• Canonical SMILES: Oc1cccc(c1)C1NCCc2c1[nH]c1c2cccc1.CC(=O)O
• InChI: InChI=1S/C17H16N2O.C2H4O2/c20-12-5-3-4-11(10-12)16-17-14(8-9-18-16)13-6-1-2-7-15(13)19-17;1-2(3)4/h1-7,10,16,18-20H,8-9H2;1H3,(H,3,4)
• InChIKey: JCIXZNNVOSETBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenol; acetic acid
• IUPAC传统名: 3-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenol; acetic acid

登记号

• PubChem SID: 164243845
• PubChem CID: 52993561

理论计算性质

• Acid pKa: 9.408705
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 0.69215494
• LogD (pH = 7.4): 2.4154515
• Log P: 2.8831794
• 摩尔折射率: 79.8433 cm^3
• 极化性: 32.039463 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 1
• 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