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    BUILDING BLOCK

    PharmaCompass

    Chemistry

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    Also known as: Schembl8464336
    Molecular Formula
    C9H7IO5
    Molecular Weight
    322.05  g/mol
    InChI Key
    UOCWTEDNAPOFAL-UHFFFAOYSA-N
    3-Acetyl-2-Iodylbenzoic Acid
    1 2D Structure

    3-Acetyl-2-Iodylbenzoic Acid

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3-acetyl-2-iodylbenzoic acid
    2.1.2 InChI
    InChI=1S/C9H7IO5/c1-5(11)6-3-2-4-7(9(12)13)8(6)10(14)15/h2-4H,1H3,(H,12,13)
    2.1.3 InChI Key
    UOCWTEDNAPOFAL-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC(=O)C1=C(C(=CC=C1)C(=O)O)I(=O)=O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Schembl8464336

    2.3 Create Date
    2007-12-05
    3 Chemical and Physical Properties
    Molecular Weight 322.05 g/mol
    Molecular Formula C9H7IO5
    XLogP30.7
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count2
    Exact Mass321.93382 g/mol
    Monoisotopic Mass321.93382 g/mol
    Topological Polar Surface Area88.5 Ų
    Heavy Atom Count15
    Formal Charge0
    Complexity333
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

    BUILDING BLOCK

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