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  • [Synonyms]

    [Structure]

    [ Properties Computed from Structure]
    Molecular Weight573.91752 [g/mol]
    Molecular FormulaC28H18ClN4O8+
    XLogP3.636
    H-Bond Donor4
    H-Bond Acceptor9
    Rotatable Bond Count6
    Tautomer Count194
    Exact Mass573.081316
    MonoIsotopic Mass573.081316
    Topological Polar Surface Area175
    Heavy Atom Count41
    Formal Charge1
    Complexity1410
    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: N-(3-chloro-1,4-dioxonaphthalen-2-yl)-2-(2,
    4-dihydroxy-7-oxochromen-3-yl)-2-[(2-pyridin-1-ium-1-ylacetyl)
    hydrazinylidene]acetamide
    Canonical SMILES: C1=CC=[N+](C=C1)CC(=O)NN=C(C2=C(OC3=CC(=O)C=CC3=C2O)O)C(=O)NC4=C(C(=O)
    C5=CC=CC=C5C4=O)Cl
    InChI: InChI=1/C28H17ClN4O8/c29-21-23(26(38)16-7-3-2-6-15(16)25(21)37)30-27(39)
    22(32-31-19(35)13-33-10-4-1-5-11-33)20-24(36)17-9-8-14(34)12-18(17)41-28
    (20)40/h1-12H,13H2,(H3-,30,31,32,34,35,36,37,38,39,
    40)/p+1/fC28H18ClN4O8/h30-31,36,40H/q+1



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