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    Cocaine

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    2D Structure
    Also known as: Cocaine muriate, Mls001048924, Schembl186756, Chembl1874133, Akos027446592, Smr000387112
    Molecular Formula
    C17H22ClNO4
    Molecular Weight
    339.8  g/mol
    InChI Key
    PIQVDUKEQYOJNR-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    methyl 3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride
    2.1.2 InChI
    InChI=1S/C17H21NO4.ClH/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11;/h3-7,12-15H,8-10H2,1-2H3;1H
    2.1.3 InChI Key
    PIQVDUKEQYOJNR-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)OC.Cl
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Cocaine Muriate

    2. Mls001048924

    3. Schembl186756

    4. Chembl1874133

    5. Akos027446592

    6. Smr000387112

    7. 1089688-45-8

    2.2.2 Other Synonyms

    1. Sal De Merck

    2. Unii-xh8t8t6wzh

    3. Cocaine N-oxide

    2.3 Create Date
    2005-03-27
    3 Chemical and Physical Properties
    Molecular Weight 339.8 g/mol
    Molecular Formula C17H22ClNO4
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count5
    Exact Mass339.1237359 g/mol
    Monoisotopic Mass339.1237359 g/mol
    Topological Polar Surface Area55.8 Ų
    Heavy Atom Count23
    Formal Charge0
    Complexity432
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count4
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2