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    BUILDING BLOCK

    PharmaCompass

    Chemistry

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    Also known as: Schembl13950719
    Molecular Formula
    C8H8N2O3
    Molecular Weight
    180.16  g/mol
    InChI Key
    YSNHRNLOZCAXBF-UHFFFAOYSA-N
    CAS 1379342-46-7
    1 2D Structure

    CAS 1379342-46-7

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    methyl 2-carbamoylpyridine-4-carboxylate
    2.1.2 InChI
    InChI=1S/C8H8N2O3/c1-13-8(12)5-2-3-10-6(4-5)7(9)11/h2-4H,1H3,(H2,9,11)
    2.1.3 InChI Key
    YSNHRNLOZCAXBF-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    COC(=O)C1=CC(=NC=C1)C(=O)N
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Schembl13950719

    2.3 Create Date
    2012-08-19
    3 Chemical and Physical Properties
    Molecular Weight 180.16 g/mol
    Molecular Formula C8H8N2O3
    XLogP3-0.1
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count3
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area82.3
    Heavy Atom Count13
    Formal Charge0
    Complexity217
    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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