登录 免费注册 发布信息
咨询热线：028-85335741
药品资讯网--新药研发行业门户!
您现在的位置：药品资讯网 > 专业资料首页 > 健康论文数据库 > STK287629 5-[5-[(E)-2-cyano-3-[(4-methylphenyl)amino]-3-oxoprop-1-enyl

  • STK287629 5-[5-[(E)-2-cyano-3-[(4-methylphenyl)amino]-3-oxoprop-1-enyl
  • 发布时间：2004-10-25 来源：本站整理
  • [Synonyms]
    STK287629
    [Structure]

    [ Properties Computed from Structure]
    Molecular Weight416.38294 [g/mol]
    Molecular FormulaC23H16N2O6
    XLogP4.2
    H-Bond Donor3
    H-Bond Acceptor7
    Rotatable Bond Count6
    Tautomer Count2
    Exact Mass416.100836
    MonoIsotopic Mass416.100836
    Topological Polar Surface Area141
    Heavy Atom Count31
    Formal Charge0
    Complexity754
    Isotope Atom Count0
    Defined Atom StereoCenter Count0
    Undefined Atom StereoCenter Count0
    Defined Bond StereoCenter Count1
    Undefined Bond StereoCenter Count0
    Covalently-Bonded Unit Count1

    [ Descriptors Computed from Structure]
    IUPAC Name: 5-[5-[(E)-2-cyano-3-[(4-methylphenyl)amino]-3-oxoprop-1-enyl]furan-2-yl]
    benzene-1,3-dicarboxylic acid
    Canonical SMILES: CC1=CC=C(C=C1)NC(=O)C(=CC2=CC=C(O2)C3=CC(=CC(=C3)C(=O)O)C(=O)O)C#N
    Isomeric SMILES: CC1=CC=C(C=C1)NC(=O)/C(=C/C2=CC=C(O2)C3=CC(=CC(=C3)C(=O)O)C(=O)O)/C#N
    InChI: InChI=1/C23H16N2O6/c1-13-2-4-18(5-3-13)25-21(26)17(12-24)11-19-6-7-20
    (31-19)14-8-15(22(27)28)10-16(9-14)23(29)30/h2-11H,1H3,(H,25,26)(H,27,
    28)(H,29,30)/b17-11+/f/h25,27,29H

    ChemDrug版权识别码:666514051733522016
赞助商链接

健康论文数据库
推荐专业资料
赞助商链接