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    PharmaCompass

    Chemistry

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    Also known as: Schembl5272123
    Molecular Formula
    C6H6FN3O2
    Molecular Weight
    171.13  g/mol
    InChI Key
    KAXZXZCNSDBROE-UHFFFAOYSA-N
    CAS 259794-09-7
    1 2D Structure

    CAS 259794-09-7

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    6-fluoro-3-methoxypyrazine-2-carboxamide
    2.1.2 InChI
    InChI=1S/C6H6FN3O2/c1-12-6-4(5(8)11)10-3(7)2-9-6/h2H,1H3,(H2,8,11)
    2.1.3 InChI Key
    KAXZXZCNSDBROE-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    COC1=NC=C(N=C1C(=O)N)F
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Schembl5272123

    2.3 Create Date
    2007-12-05
    3 Chemical and Physical Properties
    Molecular Weight 171.13 g/mol
    Molecular Formula C6H6FN3O2
    XLogP3-0.3
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count2
    Exact Mass171.04440460 g/mol
    Monoisotopic Mass171.04440460 g/mol
    Topological Polar Surface Area78.1 Ų
    Heavy Atom Count12
    Formal Charge0
    Complexity178
    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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