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    BUILDING BLOCK

    PharmaCompass

    Chemistry

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    Also known as: 51411-81-5, 4-iodo-3-aminobenzoic acid, Schembl433377, Dtxsid20473232, 3-amino-4-iodobenzoicacid, Mfcd07644568
    Molecular Formula
    C7H6INO2
    Molecular Weight
    263.03  g/mol
    InChI Key
    MLHDNXRHJMQUOY-UHFFFAOYSA-N
    CAS 51411-81-5
    1 2D Structure

    CAS 51411-81-5

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3-amino-4-iodobenzoic acid
    2.1.2 InChI
    InChI=1S/C7H6INO2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,9H2,(H,10,11)
    2.1.3 InChI Key
    MLHDNXRHJMQUOY-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC(=C(C=C1C(=O)O)N)I
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 51411-81-5

    2. 4-iodo-3-aminobenzoic Acid

    3. Schembl433377

    4. Dtxsid20473232

    5. 3-amino-4-iodobenzoicacid

    6. Mfcd07644568

    7. Zinc19721735

    8. Akos012321975

    9. As-19203

    10. S10893

    11. A871290

    12. Z1359429571

    2.3 Create Date
    2006-10-27
    3 Chemical and Physical Properties
    Molecular Weight 263.03 g/mol
    Molecular Formula C7H6INO2
    XLogP31.4
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count1
    Exact Mass262.94433 g/mol
    Monoisotopic Mass262.94433 g/mol
    Topological Polar Surface Area63.3 Ų
    Heavy Atom Count11
    Formal Charge0
    Complexity163
    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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