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    CAS 763114-26-7

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 763114-26-7, 2-fluoro-5-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]benzoic acid, 2-fluoro-5-[(4-oxo-3h-phthalazin-1-yl)methyl]benzoic acid, C16h11fn2o3, Benzoic acid, 5-[(3,4-dihydro-4-oxo-1-phthalazinyl)methyl]-2-fluoro-, Mfcd14636678
    Molecular Formula
    C16H11FN2O3
    Molecular Weight
    298.27  g/mol
    InChI Key
    PAXLJNGPFJEKQX-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid
    2.1.2 InChI
    InChI=1S/C16H11FN2O3/c17-13-6-5-9(7-12(13)16(21)22)8-14-10-3-1-2-4-11(10)15(20)19-18-14/h1-7H,8H2,(H,19,20)(H,21,22)
    2.1.3 InChI Key
    PAXLJNGPFJEKQX-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC=C2C(=C1)C(=NNC2=O)CC3=CC(=C(C=C3)F)C(=O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 763114-26-7

    2. 2-fluoro-5-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]benzoic Acid

    3. 2-fluoro-5-[(4-oxo-3h-phthalazin-1-yl)methyl]benzoic Acid

    4. C16h11fn2o3

    5. Benzoic Acid, 5-[(3,4-dihydro-4-oxo-1-phthalazinyl)methyl]-2-fluoro-

    6. Mfcd14636678

    7. 2-fluoro-5-[(4-oxo-3,4-dihydro-1-phthalazinyl)methyl]benzoic Acid

    8. Schembl78452

    9. Ambz0090

    10. Dtxsid20647416

    11. Bcp01659

    12. Cs-m1900

    13. Rb3259

    14. Zinc82046554

    15. Akos015996964

    16. Am85904

    17. Sb17769

    18. Ss-4579

    19. Ac-29313

    20. Sy033510

    21. Ft-0688443

    22. A856104

    23. 2-fluoro-5-((4-oxo-3,4-dihydrophthalazin-1-yl)methyl)benzoicacid

    24. 2-fluoro-5-(4-oxo-3,4-dihydro-phthalazin-1-ylmethyl)-benzoic Acid

    25. 2-fluoro-5-(4-oxo-3,4-dihydro-phthalazin-1-ylmethyl)benzoic Acid

    26. 2-fluoro-5-(4-oxo-3,4-dihydrophthalazin-1-ylmethyl)benzoic Acid

    27. 2-fluoro-5-[(4-oxo-3,4-dihydrophthalazin-1 -yl)methyl]benzoic Acid

    28. 2-fluoro-5-[(4-oxo-3,4-dihydrophthalazine-1-yl)methyl]benzoic Acid

    29. Not Available;2-fluoro-5-[(4-oxo-3,4-dihydro-1-phthalazinyl)methyl]benzoic Acid

    2.3 Create Date
    2008-06-16
    3 Chemical and Physical Properties
    Molecular Weight 298.27 g/mol
    Molecular Formula C16H11FN2O3
    XLogP32.2
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count3
    Exact Mass298.07537038 g/mol
    Monoisotopic Mass298.07537038 g/mol
    Topological Polar Surface Area78.8 Ų
    Heavy Atom Count22
    Formal Charge0
    Complexity494
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1