N-[(6E)-5H,6H,7H,8H,9H,10H-cyclohepta[b]indol-6-ylidene]hydroxylamine

• ChemBase编号: 124956
• 分子式: C13H14N2O
• 平均质量: 214.26306
• 单一同位素质量: 214.11061308
• SMILES: c12[nH]c3c(c1CCCC/C/2=N\O)cccc3
• Canonical SMILES: O/N=C/1\CCCCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C13H14N2O/c16-15-12-8-4-2-6-10-9-5-1-3-7-11(9)14-13(10)12/h1,3,5,7,14,16H,2,4,6,8H2/b15-12+
• InChIKey: DAVJGXAMEDVKAI-NTCAYCPXSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6E)-5H,6H,7H,8H,9H,10H-cyclohepta[b]indol-6-ylidene]hydroxylamine
• IUPAC传统名: N-[(6E)-5H,7H,8H,9H,10H-cyclohepta[b]indol-6-ylidene]hydroxylamine
• 别名: (E)-7,8,9,10-tetrahydrocyclohepta[b]indol-6(5H)-one oxime

登记号

• PubChem SID: 162219309
• PubChem CID: 52897363

理论计算性质

• Acid pKa: 12.723338
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.7521787
• LogD (pH = 7.4): 2.753912
• Log P: 2.7539363
• 摩尔折射率: 63.7134 cm^3
• 极化性: 25.371157 Å^3
• 极化表面积: 48.38 Å^2
• 可自由旋转的化学键: 0
• 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