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    BUILDING BLOCK

    PharmaCompass

    Chemistry

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    Also known as: 394-67-2, Isoquinoline, 4-fluoro-, 4-fluoro-isoquinoline, 4-fluoranylisoquinoline, Mfcd06656128, Schembl998807
    Molecular Formula
    C9H6FN
    Molecular Weight
    147.15  g/mol
    InChI Key
    VFFQGPWQVYUFLV-UHFFFAOYSA-N
    CAS 394-67-2
    1 2D Structure

    CAS 394-67-2

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-fluoroisoquinoline
    2.1.2 InChI
    InChI=1S/C9H6FN/c10-9-6-11-5-7-3-1-2-4-8(7)9/h1-6H
    2.1.3 InChI Key
    VFFQGPWQVYUFLV-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC=C2C(=C1)C=NC=C2F
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 394-67-2

    2. Isoquinoline, 4-fluoro-

    3. 4-fluoro-isoquinoline

    4. 4-fluoranylisoquinoline

    5. Mfcd06656128

    6. Schembl998807

    7. Dtxsid80348836

    8. Zinc14989389

    9. Akos006294594

    10. Ds-10169

    11. Sy027896

    12. Db-069817

    13. Cs-0044001

    14. F1057

    15. Ft-0692483

    16. A824559

    2.3 Create Date
    2006-01-25
    3 Chemical and Physical Properties
    Molecular Weight 147.15 g/mol
    Molecular Formula C9H6FN
    XLogP32.2
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count0
    Exact Mass147.048427358 g/mol
    Monoisotopic Mass147.048427358 g/mol
    Topological Polar Surface Area12.9 Ų
    Heavy Atom Count11
    Formal Charge0
    Complexity138
    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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