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    DRL offers a portfolio of products & services, including APIs, CMO services, generics, biosimilars & differentiated formulations.

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    BUILDING BLOCK

    PharmaCompass

    Chemistry

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    Also known as:
    Molecular Formula
    C8H5ClN2O
    Molecular Weight
    180.59  g/mol
    InChI Key
    PMLONMIODRHERC-UHFFFAOYSA-N
    CAS 31374-18-2
    1 2D Structure

    CAS 31374-18-2

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    7-chloro-1H-quinazolin-4-one
    2.1.2 InChI
    InChI=1S/C8H5ClN2O/c9-5-1-2-6-7(3-5)10-4-11-8(6)12/h1-4H,(H,10,11,12)
    2.1.3 InChI Key
    PMLONMIODRHERC-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC2=C(C=C1Cl)NC=NC2=O
    2.1.5 Isomeric SMILES
    C1=CC2=C(C=C1Cl)NC=NC2=O
    2.2 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 180.59 g/mol
    Molecular Formula C8H5ClN2O
    XLogP31.4
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count1
    Rotatable Bond Count0
    Exact Mass180.0090405 g/mol
    Monoisotopic Mass180.0090405 g/mol
    Topological Polar Surface Area41.5 A^2
    Heavy Atom Count12
    Formal Charge0
    Complexity229
    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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