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    BUILDING BLOCK

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    Chemistry

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    Also known as: 97351-95-6, Schembl13618631, Dtxsid201181627, 2-[2-(dipropylamino)ethyl]-6-nitro-i+/--oxobenzenepropanoic acid
    Molecular Formula
    C17H24N2O5
    Molecular Weight
    336.4  g/mol
    InChI Key
    WQPYCEVULRWNEA-UHFFFAOYSA-N
    CAS 97351-95-6
    1 2D Structure

    CAS 97351-95-6

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3-[2-[2-(dipropylamino)ethyl]-6-nitrophenyl]-2-oxopropanoic acid
    2.1.2 InChI
    InChI=1S/C17H24N2O5/c1-3-9-18(10-4-2)11-8-13-6-5-7-15(19(23)24)14(13)12-16(20)17(21)22/h5-7H,3-4,8-12H2,1-2H3,(H,21,22)
    2.1.3 InChI Key
    WQPYCEVULRWNEA-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCCN(CCC)CCC1=C(C(=CC=C1)[N+](=O)[O-])CC(=O)C(=O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 97351-95-6

    2. Schembl13618631

    3. Dtxsid201181627

    4. 2-[2-(dipropylamino)ethyl]-6-nitro-i+/--oxobenzenepropanoic Acid

    2.3 Create Date
    2007-02-08
    3 Chemical and Physical Properties
    Molecular Weight 336.4 g/mol
    Molecular Formula C17H24N2O5
    XLogP30.9
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count10
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area103
    Heavy Atom Count24
    Formal Charge0
    Complexity429
    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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