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    Chemistry

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    Also known as:
    Molecular Formula
    C8H13NO
    Molecular Weight
    139.19  g/mol
    InChI Key
    DMHIPMFJTVVEGZ-UHFFFAOYSA-N
    CAS 55286-19-6
    1 2D Structure

    CAS 55286-19-6

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-oxido-2-azoniatricyclo[3.3.1.03,7]nonane
    2.1.2 InChI
    InChI=1S/C8H13NO/c10-9-7-2-5-1-6(4-7)8(9)3-5/h5-9H,1-4H2
    2.1.3 InChI Key
    DMHIPMFJTVVEGZ-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1C2CC3CC1C(C2)[NH+]3[O-]
    2.2 Create Date
    2015-12-18
    3 Chemical and Physical Properties
    Molecular Weight 139.19 g/mol
    Molecular Formula C8H13NO
    XLogP31.1
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count1
    Rotatable Bond Count0
    Exact Mass139.099714038 g/mol
    Monoisotopic Mass139.099714038 g/mol
    Topological Polar Surface Area21.5 Ų
    Heavy Atom Count10
    Formal Charge0
    Complexity171
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count4
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

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