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  • ZINC03447989 [2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]e
  • 发布时间：2004-10-25 来源：本站整理
  • [Synonyms]
    ZINC03447989
    [Structure]

    [ Properties Computed from Structure]
    Molecular Weight399.89052 [g/mol]
    Molecular FormulaC21H18ClNO3S
    XLogP4.6
    H-Bond Donor1
    H-Bond Acceptor3
    Rotatable Bond Count5
    Tautomer Count2
    Exact Mass399.069592
    MonoIsotopic Mass399.069592
    Topological Polar Surface Area55.4
    Heavy Atom Count27
    Formal Charge0
    Complexity560
    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: [2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]
    3-chloro-1-benzothiophene-2-carboxylate
    Canonical SMILES: C1CC(C2=CC=CC=C2C1)NC(=O)COC(=O)C3=C(C4=CC=CC=C4S3)Cl
    Isomeric SMILES: C1C[C@H](C2=CC=CC=C2C1)NC(=O)COC(=O)C3=C(C4=CC=CC=C4S3)Cl
    InChI: InChI=1/C21H18ClNO3S/c22-19-15-9-3-4-11-17(15)27-20(19)21(25)26-12-18
    (24)23-16-10-5-7-13-6-1-2-8-14(13)16/h1-4,6,8-9,11,16H,5,7,10,12H2,(H,
    23,24)/t16-/m1/s1/f/h23H

    ChemDrug版权识别码:5548572235811040
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