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  • NSC97899,31356-30-6, 2-[(2,4-dinitrophenyl)amino]octanoic acid,Canonic
  • 发布时间：2004-10-25 来源：本站整理
  • [Synonyms]
    NSC97899
    31356-30-6

    [Structure]
    NSC97899,31356-30-6, 2-[(2,4-dinitrophenyl)amino]octanoic acid,Canonic

    [ Properties Computed from Structure]
    Molecular Weight325.31716 [g/mol]
    Molecular FormulaC14H19N3O6
    XLogP2.5
    H-Bond Donor2
    H-Bond Acceptor7
    Rotatable Bond Count8
    Exact Mass325.127385
    MonoIsotopic Mass325.127385
    Topological Polar Surface Area136
    Heavy Atom Count23
    Formal Charge0
    Complexity420
    Isotope Atom Count0
    Defined Atom StereoCenter Count0
    Undefined Atom StereoCenter Count1
    Defined Bond StereoCenter Count0
    Undefined Bond StereoCenter Count0
    Covalently-Bonded Unit Count1

    [ Descriptors Computed from Structure]
    IUPAC Name: 2-[(2,4-dinitrophenyl)amino]octanoic acid
    Canonical SMILES: CCCCCCC(C(=O)O)NC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]
    InChI: InChI=1/C14H19N3O6/c1-2-3-4-5-6-12(14(18)19)15-11-8-7-10(16(20)21)9-13
    (11)17(22)23/h7-9,12,15H,2-6H2,1H3,(H,18,19)/f/h18H

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