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    BUILDING BLOCK

    PharmaCompass

    Chemistry

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    Also known as: 53835-21-5, Oxacyclen, Mls000556243, Oprea1_712757, Schembl242370, C8h19n3o
    Molecular Formula
    C8H19N3O
    Molecular Weight
    173.26  g/mol
    InChI Key
    NLINGGCQUVARNS-UHFFFAOYSA-N
    CAS 53835-21-5
    1 2D Structure

    CAS 53835-21-5

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    1-oxa-4,7,10-triazacyclododecane
    2.1.2 InChI
    InChI=1S/C8H19N3O/c1-3-10-5-7-12-8-6-11-4-2-9-1/h9-11H,1-8H2
    2.1.3 InChI Key
    NLINGGCQUVARNS-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1CNCCOCCNCCN1
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 53835-21-5

    2. Oxacyclen

    3. Mls000556243

    4. Oprea1_712757

    5. Schembl242370

    6. C8h19n3o

    7. Chembl1348806

    8. Dtxsid40354392

    9. Hms2338p20

    10. Stl334905

    11. Zinc19942866

    12. 1-oxa-4,7,10-triaza-cyclododecane

    13. Akos001586489

    14. Smr000147560

    15. Eu-0066810

    16. Sr-01000389987

    17. Sr-01000389987-1

    2.3 Create Date
    2005-07-08
    3 Chemical and Physical Properties
    Molecular Weight 173.26 g/mol
    Molecular Formula C8H19N3O
    XLogP3-1.7
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count0
    Exact Mass173.152812238 g/mol
    Monoisotopic Mass173.152812238 g/mol
    Topological Polar Surface Area45.3 Ų
    Heavy Atom Count12
    Formal Charge0
    Complexity90.3
    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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