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    CAS 85633-96-1

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 85633-96-1, Cbmicro_035758, Oprea1_627449, Oprea1_806631, Mls000773578, Schembl2002281
    Molecular Formula
    C11H10ClNO5
    Molecular Weight
    271.65  g/mol
    InChI Key
    ZDGKTISONWFCDF-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-(4-chloro-3-nitrophenyl)-3-methyl-4-oxobutanoic acid
    2.1.2 InChI
    InChI=1S/C11H10ClNO5/c1-6(4-10(14)15)11(16)7-2-3-8(12)9(5-7)13(17)18/h2-3,5-6H,4H2,1H3,(H,14,15)
    2.1.3 InChI Key
    ZDGKTISONWFCDF-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC(CC(=O)O)C(=O)C1=CC(=C(C=C1)Cl)[N+](=O)[O-]
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 85633-96-1

    2. Cbmicro_035758

    3. Oprea1_627449

    4. Oprea1_806631

    5. Mls000773578

    6. Schembl2002281

    7. Chembl1568886

    8. Chembrdg-bb 5876317

    9. Dtxsid601225443

    10. Hms2725l19

    11. Mfcd02211210

    12. Stk966418

    13. Akos001012232

    14. Akos022184495

    15. Smr000364296

    16. 3-(4-chloro-3-nitrobenzoyl)-butyric Acid

    17. Bim-0035830.p001

    18. Db-088110

    19. Cs-0275744

    20. Sr-01000222550

    21. Sr-01000222550-1

    22. Z56788140

    23. 4-(4-chloro-3-nitrophenyl)-3-methyl-4-oxobutanoicacid

    24. 4-(4-chloro-3-nitro-phenyl)-3-methyl-4-oxo-butyric Acid

    25. 4-(4-chloro-3-nitrophenyl)-3-methyl-4-oxo-butanoic Acid

    26. 4-chloro-i(2)-methyl-3-nitro-i(3)-oxobenzenebutanoic Acid

    2.3 Create Date
    2005-07-29
    3 Chemical and Physical Properties
    Molecular Weight 271.65 g/mol
    Molecular Formula C11H10ClNO5
    XLogP32
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count4
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area100
    Heavy Atom Count18
    Formal Charge0
    Complexity354
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1