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    Also known as: 232941-14-9, Methyl 4-(acetylamino)-3-bromo-5-chloro-2-hydroxybenzoate, Dtxsid501023389, Zinc211499621
    Molecular Formula
    C10H9BrClNO4
    Molecular Weight
    322.54  g/mol
    InChI Key
    JVHHLYLHOXWORE-UHFFFAOYSA-N
    CAS 232941-14-9
    1 2D Structure

    CAS 232941-14-9

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    methyl 4-acetamido-3-bromo-5-chloro-2-hydroxybenzoate
    2.1.2 InChI
    InChI=1S/C10H9BrClNO4/c1-4(14)13-8-6(12)3-5(10(16)17-2)9(15)7(8)11/h3,15H,1-2H3,(H,13,14)
    2.1.3 InChI Key
    JVHHLYLHOXWORE-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC(=O)NC1=C(C=C(C(=C1Br)O)C(=O)OC)Cl
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 232941-14-9

    2. Methyl 4-(acetylamino)-3-bromo-5-chloro-2-hydroxybenzoate

    3. Dtxsid501023389

    4. Zinc211499621

    2.3 Create Date
    2014-08-06
    3 Chemical and Physical Properties
    Molecular Weight 322.54 g/mol
    Molecular Formula C10H9BrClNO4
    XLogP32.5
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count3
    Exact Mass320.94035 g/mol
    Monoisotopic Mass320.94035 g/mol
    Topological Polar Surface Area75.6 Ų
    Heavy Atom Count17
    Formal Charge0
    Complexity315
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

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