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    BUILDING BLOCK

    PharmaCompass

    Chemistry

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    Also known as: 5693-27-6, 1h-isochromene-1,4(3h)-dione, Dtxsid80507163, Ec 690-510-5, Dtxcid20457971, 690-510-5
    Molecular Formula
    C9H6O3
    Molecular Weight
    162.14  g/mol
    InChI Key
    FRPUZPKXFMJGKF-UHFFFAOYSA-N
    CAS 5693-27-6
    1 2D Structure

    CAS 5693-27-6

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    isochromene-1,4-dione
    2.1.2 InChI
    InChI=1S/C9H6O3/c10-8-5-12-9(11)7-4-2-1-3-6(7)8/h1-4H,5H2
    2.1.3 InChI Key
    FRPUZPKXFMJGKF-UHFFFAOYSA-N
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 5693-27-6

    2. 1h-isochromene-1,4(3h)-dione

    3. Dtxsid80507163

    4. Ec 690-510-5

    5. Dtxcid20457971

    6. 690-510-5

    7. Frpuzpkxfmjgkf-uhfffaoysa-n

    8. Isochroman-1,4-dione

    9. Isochromene-1,4-dione

    10. 1h-2-benzopyran-1,4(3h)-dione(9ci)

    11. 3,4-dihydro-1h-2-benzopyran-1,4-dione

    12. Isochromane-1,4-dione

    13. Schembl7380169

    14. Akos027276459

    15. Ds-10461

    16. Cs-0160227

    17. Ns00006963

    18. C75667

    2.3 Create Date
    2007-02-08
    3 Chemical and Physical Properties
    Molecular Weight 162.14 g/mol
    Molecular Formula C9H6O3
    XLogP31.4
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count0
    Exact Mass Da
    Monoisotopic Mass Da
    Topological Polar Surface Area43.4
    Heavy Atom Count12
    Formal Charge0
    Complexity222
    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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