当前位置: 首页 » 资料 » 化学物质数据库 » 3,4,5a,6,7,8,9,9a-octahydro-2H-benzo[b][1,4]dioxepine,Canonical SMILE

3,4,5a,6,7,8,9,9a-octahydro-2H-benzo[b][1,4]dioxepine,Canonical SMILE

放大字体  缩小字体 更新日期:2018-11-26  浏览次数:1
摘 要: 3,4,5a,6,7,8,9,9a-octahydro-2H-benzo[b][1,4]dioxepine,Canonical SMILES: C1CCC2C(C1)OCCCO2,InChI: InChI=1/C9H16O2/c1-2-5-9-8(4-1)10-6-3-7-11-9/h8-9H,1-7H2,Molecular Weight156.22214 [g/mol]Molecular FormulaC9H16O2XLogP1.3H-Bond Donor0H-Bond Acceptor2R
[Synonyms]

[Structure]
 3,4,5a,6,7,8,9,9a-octahydro-2H-benzo[b][1,4]dioxepine,Canonical SMILE

[ Properties Computed from Structure]
Molecular Weight156.22214 [g/mol]
Molecular FormulaC9H16O2
XLogP1.3
H-Bond Donor0
H-Bond Acceptor2
Rotatable Bond Count0
Exact Mass156.11503
MonoIsotopic Mass156.11503
Topological Polar Surface Area18.5
Heavy Atom Count11
Formal Charge0
Complexity111
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count2
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 3,4,5a,6,7,8,9,9a-octahydro-2H-benzo[b][1,4]dioxepine
Canonical SMILES: C1CCC2C(C1)OCCCO2
InChI: InChI=1/C9H16O2/c1-2-5-9-8(4-1)10-6-3-7-11-9/h8-9H,1-7H2

 
本文导航:
  • (1) 3,4,5a,6,7,8,9,9a-octahydro-2H-benzo[b][1,4]dioxepine,Canonical SMILE
  • 下一篇:鳖甲
  • 上一篇:暂无
 
[ 资料搜索 ]  [ 加入收藏 ]  [ 告诉好友 ]  [ 打印本文 ]  [ 关闭窗口 ]

 

 
推荐图文
推荐资料
热门关注