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  • NSC213636 2,3,4,,5-tetrabromo-6-[[5-methyl-2-(4-methylphenyl)diazenylp
  • 发布时间：2004-10-25 来源：本站整理
  • [Synonyms]
    NSC213636
    [Structure]

    [ Properties Computed from Structure]
    Molecular Weight688.9888 [g/mol]
    Molecular FormulaC22H15Br4N3O3
    XLogP8.8
    H-Bond Donor2
    H-Bond Acceptor5
    Rotatable Bond Count5
    Tautomer Count3
    Exact Mass688.780599
    MonoIsotopic Mass684.784692
    Topological Polar Surface Area91.1
    Heavy Atom Count32
    Formal Charge0
    Complexity704
    Isotope Atom Count0
    Defined Atom StereoCenter Count0
    Undefined Atom StereoCenter Count0
    Defined Bond StereoCenter Count0
    Undefined Bond StereoCenter Count0
    Covalently-Bonded Unit Count1

    [ Descriptors Computed from Structure]
    IUPAC Name: 2,3,4,
    5-tetrabromo-6-[[5-methyl-2-(4-methylphenyl)diazenylphenyl]carbamoyl]
    benzoic acid
    Canonical SMILES: CC1=CC=C(C=C1)N=NC2=C(C=C(C=C2)C)NC(=O)C3=C(C(=C(C(=C3Br)Br)Br)Br)C(=O)O
    InChI: InChI=1/C22H15Br4N3O3/c1-10-3-6-12(7-4-10)28-29-13-8-5-11(2)9-14(13)27-
    21(30)15-16(22(31)32)18(24)20(26)19(25)17(15)23/h3-9H,1-2H3,(H,27,30)(H,
    31,32)/b29-28+/f/h27,31H

    ChemDrug版权识别码:6524045634773027626
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