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  • NSC118397,21461-36-9, [5-(4-fluorophenyl)-4-nitropent-4-enyl] acetate,
  • 发布时间：2004-10-25 来源：本站整理
  • [Synonyms]
    NSC118397
    21461-36-9

    [Structure]
    NSC118397,21461-36-9, [5-(4-fluorophenyl)-4-nitropent-4-enyl] acetate,

    [ Properties Computed from Structure]
    Molecular Weight267.252963 [g/mol]
    Molecular FormulaC13H14FNO4
    XLogP3.1
    H-Bond Donor0
    H-Bond Acceptor5
    Rotatable Bond Count6
    Exact Mass267.090686
    MonoIsotopic Mass267.090686
    Topological Polar Surface Area69.4
    Heavy Atom Count19
    Formal Charge0
    Complexity343
    Isotope Atom Count0
    Defined Atom StereoCenter Count0
    Undefined Atom StereoCenter Count0
    Defined Bond StereoCenter Count0
    Undefined Bond StereoCenter Count1
    Covalently-Bonded Unit Count1

    [ Descriptors Computed from Structure]
    IUPAC Name: [5-(4-fluorophenyl)-4-nitropent-4-enyl] acetate
    Canonical SMILES: CC(=O)OCCCC(=CC1=CC=C(C=C1)F)[N+](=O)[O-]
    InChI: InChI=1/C13H14FNO4/c1-10(16)19-8-2-3-13(15(17)18)9-11-4-6-12(14)7-5-11/
    h4-7,9H,2-3,8H2,1H3

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