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    Chemistry

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    Also known as: Schembl9620899, Dtxsid801262994, 123848-65-7
    Molecular Formula
    C7H10N2O3S
    Molecular Weight
    202.23  g/mol
    InChI Key
    DMIQOGALTBFQOL-UHFFFAOYSA-N
    CAS 123848-65-7
    1 2D Structure

    CAS 123848-65-7

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3-amino-4-(methylamino)benzenesulfonic acid
    2.1.2 InChI
    InChI=1S/C7H10N2O3S/c1-9-7-3-2-5(4-6(7)8)13(10,11)12/h2-4,9H,8H2,1H3,(H,10,11,12)
    2.1.3 InChI Key
    DMIQOGALTBFQOL-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CNC1=C(C=C(C=C1)S(=O)(=O)O)N
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Schembl9620899

    2. Dtxsid801262994

    3. 123848-65-7

    2.3 Create Date
    2007-12-05
    3 Chemical and Physical Properties
    Molecular Weight 202.23 g/mol
    Molecular Formula C7H10N2O3S
    XLogP30
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count2
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area101
    Heavy Atom Count13
    Formal Charge0
    Complexity259
    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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