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    Chemistry

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    Also known as: Dtxsid40931586, Eupantol, Ft-0673509, 142678-34-0
    Molecular Formula
    C16H16F2N3NaO4S
    Molecular Weight
    407.4  g/mol
    InChI Key
    NAZATOKUDNDUAR-UHFFFAOYSA-N
    CAS 142678-34-0
    1 2D Structure

    CAS 142678-34-0

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    sodium;6-(difluoromethoxy)-2-[(3,4-dimethoxypyridin-2-yl)methylsulfinyl]-1,2-dihydrobenzimidazol-3-ide
    2.1.2 InChI
    InChI=1S/C16H16F2N3O4S.Na/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16;/h3-7,15-16,21H,8H2,1-2H3;/q-1;+1
    2.1.3 InChI Key
    NAZATOKUDNDUAR-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    COC1=C(C(=NC=C1)CS(=O)C2NC3=C([N-]2)C=CC(=C3)OC(F)F)OC.[Na+]
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Dtxsid40931586

    2. Eupantol

    3. Ft-0673509

    4. 142678-34-0

    2.3 Create Date
    2008-02-05
    3 Chemical and Physical Properties
    Molecular Weight 407.4 g/mol
    Molecular Formula C16H16F2N3NaO4S
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count10
    Rotatable Bond Count7
    Exact Mass407.07272778 g/mol
    Monoisotopic Mass407.07272778 g/mol
    Topological Polar Surface Area89.9 Ų
    Heavy Atom Count27
    Formal Charge0
    Complexity497
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count2
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2
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