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    Amphetamine Aspartate Monohydrate

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    2D Structure
    Also known as: Schembl1030967
    Molecular Formula
    C13H20N2O4
    Molecular Weight
    268.31  g/mol
    InChI Key
    DYOBNLAYPQSBLB-WNQIDUERSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S)-2-aminobutanedioic acid;1-phenylpropan-2-amine
    2.1.2 InChI
    InChI=1S/C9H13N.C4H7NO4/c1-8(10)7-9-5-3-2-4-6-9;5-2(4(8)9)1-3(6)7/h2-6,8H,7,10H2,1H3;2H,1,5H2,(H,6,7)(H,8,9)/t;2-/m.0/s1
    2.1.3 InChI Key
    DYOBNLAYPQSBLB-WNQIDUERSA-N
    2.1.4 Canonical SMILES
    CC(CC1=CC=CC=C1)N.C(C(C(=O)O)N)C(=O)O
    2.1.5 Isomeric SMILES
    CC(CC1=CC=CC=C1)N.C([C@@H](C(=O)O)N)C(=O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Schembl1030967

    2.3 Create Date
    2012-03-21
    3 Chemical and Physical Properties
    Molecular Weight 268.31 g/mol
    Molecular Formula C13H20N2O4
    Hydrogen Bond Donor Count4
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count5
    Exact Mass268.14230712 g/mol
    Monoisotopic Mass268.14230712 g/mol
    Topological Polar Surface Area127 Ų
    Heavy Atom Count19
    Formal Charge0
    Complexity217
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2