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  • ZINC01073729 (4S,7R)-2-amino-7-methyl-5-oxo-4-[2-(trifluoromethyl)phen
  • 发布时间：2004-10-25 来源：本站整理
  • [Synonyms]
    ZINC01073729
    [Structure]

    [ Properties Computed from Structure]
    Molecular Weight350.29193 [g/mol]
    Molecular FormulaC17H13F3N2O3
    XLogP3.1
    H-Bond Donor1
    H-Bond Acceptor8
    Rotatable Bond Count1
    Tautomer Count4
    Exact Mass350.087827
    MonoIsotopic Mass350.087827
    Topological Polar Surface Area85.3
    Heavy Atom Count25
    Formal Charge0
    Complexity702
    Isotope Atom Count0
    Defined Atom StereoCenter Count2
    Undefined Atom StereoCenter Count0
    Defined Bond StereoCenter Count0
    Undefined Bond StereoCenter Count0
    Covalently-Bonded Unit Count1

    [ Descriptors Computed from Structure]
    IUPAC Name: (4S,7R)-2-amino-7-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-6,
    7-dihydro-4H-pyrano[6,5-b]pyran-3-carbonitrile
    Canonical SMILES: CC1CC(=O)C2=C(O1)OC(=C(C2C3=CC=CC=C3C(F)(F)F)C#N)N
    Isomeric SMILES: C[C@@H]1CC(=O)C2=C(O1)OC(=C([C@@H]2C3=CC=CC=C3C(F)(F)F)C#N)N
    InChI: InChI=1/C17H13F3N2O3/c1-8-6-12(23)14-13(10(7-21)15(22)25-16(14)24-8)9-4-
    2-3-5-11(9)17(18,19)20/h2-5,8,13H,6,22H2,1H3/t8-,13+/m1/s1

    ChemDrug版权识别码:121161177263312078
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