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    Chemistry

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    Also known as:
    Molecular Formula
    C16H20ClN3O5S
    Molecular Weight
    401.9  g/mol
    InChI Key
    YHJDZIQOCSDIQU-OEDJVVDHSA-N
    Cephalexine Monohydrate
    1 2D Structure

    Cephalexine Monohydrate

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydron;chloride;hydrate
    2.1.2 InChI
    InChI=1S/C16H17N3O4S.ClH.H2O/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9;;/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23);1H;1H2/t10-,11-,15-;;/m1../s1
    2.1.3 InChI Key
    YHJDZIQOCSDIQU-OEDJVVDHSA-N
    2.1.4 Canonical SMILES
    [H+].CC1=C(N2C(C(C2=O)NC(=O)C(C3=CC=CC=C3)N)SC1)C(=O)O.O.[Cl-]
    2.1.5 Isomeric SMILES
    [H+].CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)SC1)C(=O)O.O.[Cl-]
    2.2 Create Date
    2012-08-08
    3 Chemical and Physical Properties
    Molecular Weight 401.9 g/mol
    Molecular Formula C16H20ClN3O5S
    Hydrogen Bond Donor Count5
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count4
    Exact Mass401.0812196 g/mol
    Monoisotopic Mass401.0812196 g/mol
    Topological Polar Surface Area139 Ų
    Heavy Atom Count26
    Formal Charge0
    Complexity600
    Isotope Atom Count0
    Defined Atom Stereocenter Count3
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count4

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