8-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-one

• ChemBase编号: 124047
• 分子式: C13H13NO
• 平均质量: 199.24842
• 单一同位素质量: 199.09971404
• SMILES: c12[nH]c3c(c1CCCC2=O)cccc3C
• Canonical SMILES: O=C1CCCc2c1[nH]c1c2cccc1C
• InChI: InChI=1S/C13H13NO/c1-8-4-2-5-9-10-6-3-7-11(15)13(10)14-12(8)9/h2,4-5,14H,3,6-7H2,1H3
• InChIKey: MYXBAASANSTUBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-one
• IUPAC传统名: 8-methyl-2,3,4,9-tetrahydrocarbazol-1-one
• 别名: 8-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-one

登记号

• PubChem SID: 162218400
• PubChem CID: 11769501

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.8133092
• LogD (pH = 7.4): 2.8133073
• Log P: 2.8133092
• 摩尔折射率: 60.3319 cm^3
• 极化性: 24.035597 Å^3
• 极化表面积: 32.86 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true
• Acid pKa: 12.69306