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    Chemistry

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    Also known as: 866083-42-3, Schembl4888142
    Molecular Formula
    C6H8N2
    Molecular Weight
    108.14  g/mol
    InChI Key
    ZQSMZFIOPBRRKZ-SRQIZXRXSA-N
    CAS 866083-42-3
    1 2D Structure

    CAS 866083-42-3

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (1S,3S,5S)-2-azabicyclo[3.1.0]hexane-3-carbonitrile
    2.1.2 InChI
    InChI=1S/C6H8N2/c7-3-5-1-4-2-6(4)8-5/h4-6,8H,1-2H2/t4-,5+,6+/m1/s1
    2.1.3 InChI Key
    ZQSMZFIOPBRRKZ-SRQIZXRXSA-N
    2.1.4 Canonical SMILES
    C1C2CC2NC1C#N
    2.1.5 Isomeric SMILES
    C1[C@@H]2C[C@@H]2N[C@@H]1C#N
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 866083-42-3

    2. Schembl4888142

    2.3 Create Date
    2012-01-24
    3 Chemical and Physical Properties
    Molecular Weight 108.14 g/mol
    Molecular Formula C6H8N2
    XLogP30.2
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count0
    Exact Mass108.068748264 g/mol
    Monoisotopic Mass108.068748264 g/mol
    Topological Polar Surface Area35.8 Ų
    Heavy Atom Count8
    Formal Charge0
    Complexity155
    Isotope Atom Count0
    Defined Atom Stereocenter Count3
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

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