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    Paroxetine Mesylate

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    2D Structure
    Also known as: Akos025402009, Ac-28140
    Molecular Formula
    C20H25NO6S
    Molecular Weight
    407.5  g/mol
    InChI Key
    MMIAUUPWJOPREH-NBLXOJGSSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-phenylpiperidine;methanesulfonic acid
    2.1.2 InChI
    InChI=1S/C19H21NO3.CH4O3S/c1-2-4-14(5-3-1)17-8-9-20-11-15(17)12-21-16-6-7-18-19(10-16)23-13-22-18;1-5(2,3)4/h1-7,10,15,17,20H,8-9,11-13H2;1H3,(H,2,3,4)/t15-,17-;/m0./s1
    2.1.3 InChI Key
    MMIAUUPWJOPREH-NBLXOJGSSA-N
    2.1.4 Canonical SMILES
    CS(=O)(=O)O.C1CNCC(C1C2=CC=CC=C2)COC3=CC4=C(C=C3)OCO4
    2.1.5 Isomeric SMILES
    CS(=O)(=O)O.C1CNC[C@H]([C@@H]1C2=CC=CC=C2)COC3=CC4=C(C=C3)OCO4
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Akos025402009

    2. Ac-28140

    2.3 Create Date
    2005-08-09
    3 Chemical and Physical Properties
    Molecular Weight 407.5 g/mol
    Molecular Formula C20H25NO6S
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count4
    Exact Mass407.14025869 g/mol
    Monoisotopic Mass407.14025869 g/mol
    Topological Polar Surface Area103 Ų
    Heavy Atom Count28
    Formal Charge0
    Complexity464
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2