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    BUILDING BLOCK

    PharmaCompass

    Chemistry

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    Also known as: 131986-05-5, 4-acetyl-1-naphthoic acid, 1-naphthalenecarboxylic acid, 4-acetyl-, C13h10o3, Ec 807-884-4, Schembl982547
    Molecular Formula
    C13H10O3
    Molecular Weight
    214.22  g/mol
    InChI Key
    DOCFRBZXXQJPBD-UHFFFAOYSA-N
    CAS 131986-05-5
    1 2D Structure

    CAS 131986-05-5

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-acetylnaphthalene-1-carboxylic acid
    2.1.2 InChI
    InChI=1S/C13H10O3/c1-8(14)9-6-7-12(13(15)16)11-5-3-2-4-10(9)11/h2-7H,1H3,(H,15,16)
    2.1.3 InChI Key
    DOCFRBZXXQJPBD-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC(=O)C1=CC=C(C2=CC=CC=C21)C(=O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 131986-05-5

    2. 4-acetyl-1-naphthoic Acid

    3. 1-naphthalenecarboxylic Acid, 4-acetyl-

    4. C13h10o3

    5. Ec 807-884-4

    6. Schembl982547

    7. Dtxsid30735919

    8. Docfrbzxxqjpbd-uhfffaoysa-n

    9. Bcp30969

    10. 4-acetyl-1-naphthalenecarboxylic Acid

    11. As-80214

    12. Db-113107

    13. Cs-0131552

    14. Ns00008416

    15. E79046

    16. 1-naphthalenecarboxylic Acid, 4-acetyl-;4-acetylnaphthalene-1-carboxylic Acid

    2.3 Create Date
    2012-11-30
    3 Chemical and Physical Properties
    Molecular Weight 214.22 g/mol
    Molecular Formula C13H10O3
    XLogP32.8
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count2
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area54.4
    Heavy Atom Count16
    Formal Charge0
    Complexity298
    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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