当前位置: 首页 » 资料 » 化学物质数据库 » ZINC02197203,,, :Molecular Weight354.8532 [g/mol]Molecular FormulaC1

ZINC02197203,,, :Molecular Weight354.8532 [g/mol]Molecular FormulaC1

放大字体  缩小字体 更新日期:2018-11-22  浏览次数:3
摘 要:ZINC02197203,,, :Molecular Weight354.8532 [g/mol]Molecular FormulaC19H15ClN2OSXLogP3.5H-Bond Donor1H-Bond Acceptor2Rotatable Bond Count4Tautomer Count2Exact Mass354.059362MonoIsotopic Mass354.059362Topological Polar Surface Area52.9Heavy Atom Count
[Synonyms]
ZINC02197203


Properties Computed from Structure:Molecular Weight354.8532 [g/mol]Molecular FormulaC19H15ClN2OSXLogP3.5H-Bond Donor1H-Bond Acceptor2Rotatable Bond Count4Tautomer Count2Exact Mass354.059362MonoIsotopic Mass354.059362Topological Polar Surface Area52.9Heavy Atom Count24Formal Charge0Complexity539Isotope Atom Count0Defined Atom StereoCenter Count1Undefined Atom StereoCenter Count0Defined Bond StereoCenter Count0Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: (4S)-2-[(4-chlorophenyl)methylsulfanyl]-6-oxo-4-phenyl-4,
5-dihydro-1H-pyridine-3-carbonitrile
Canonical SMILES: C1C(C(=C(NC1=O)SCC2=CC=C(C=C2)Cl)C#N)C3=CC=CC=C3
Isomeric SMILES: C1[C@H](C(=C(NC1=O)SCC2=CC=C(C=C2)Cl)C#N)C3=CC=CC=C3
InChI: InChI=1/C19H15ClN2OS/c20-15-8-6-13(7-9-15)12-24-19-17(11-21)16(10-18(23)
22-19)14-4-2-1-3-5-14/h1-9,16H,10,12H2,(H,22,23)/t16-/m0/s1/f/h22H


Compound Info:CID: 1831202  Create Date: 2005-07-13
Related Compounds:
Same, Connectivity: 3 Links

Similar Compounds: 141 Links


Substance Info:Substances: 2 Links

Category: [for same structure substances]Substance Vendors: 2 Links
   ChemSpider ( 1 )
SID: 32965631 - External ID: 1425979
   ZINC ( 1 )
SID: 2229225 - External ID: ZINC02197203

Theoretical Properties: 1 Link
   ZINC ( 1 )
SID: 2229225 - External ID: ZINC02197203

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID1831202Molecular Weight354.8532 [g/mol]Molecular FormulaC19H15ClN2OSXLogP3.5H-Bond Donor1H-Bond Acceptor2  Links
Chemical Structure Search

 Write to Helpdesk | Disclaimer | Privacy statement | Accessibility var gaJsHost = (("https:" == document.location.protocol) ? "https://www." : "http://www."); document.write(unescape("%3Cscript src='" + gaJsHost + "ncbi.nlm.nih.gov/Structure/ga.js' type='text/javascript'%3E%3C/script%3E"));var pageTracker = _gat._getTracker("UA-4307947-1"); pageTracker._initData(); pageTracker._trackPageview();
[Structure]
ZINC02197203,,,   :Molecular Weight354.8532 [g/mol]Molecular FormulaC1

[ Properties Computed from Structure]
Molecular Weight354.8532 [g/mol]
Molecular FormulaC19H15ClN2OS
XLogP3.5
H-Bond Donor1
H-Bond Acceptor2
Rotatable Bond Count4
Tautomer Count2
Exact Mass354.059362
MonoIsotopic Mass354.059362
Topological Polar Surface Area52.9
Heavy Atom Count24
Formal Charge0
Complexity539
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: (4S)-2-[(4-chlorophenyl)methylsulfanyl]-6-oxo-4-phenyl-4,
5-dihydro-1H-pyridine-3-carbonitrile
Canonical SMILES: C1C(C(=C(NC1=O)SCC2=CC=C(C=C2)Cl)C#N)C3=CC=CC=C3
Isomeric SMILES: C1[C@H](C(=C(NC1=O)SCC2=CC=C(C=C2)Cl)C#N)C3=CC=CC=C3
InChI: InChI=1/C19H15ClN2OS/c20-15-8-6-13(7-9-15)12-24-19-17(11-21)16(10-18(23)
22-19)14-4-2-1-3-5-14/h1-9,16H,10,12H2,(H,22,23)/t16-/m0/s1/f/h22H

 
本文导航:
  • (1) ZINC02197203,,, :Molecular Weight354.8532 [g/mol]Molecular FormulaC1
  • 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