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    BUILDING BLOCK

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    Chemistry

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    Also known as: Schembl133608, 3-(4-chloro-phenyl)-adamantane-1-carboxylic acid, 3-(4-chlorophenyl)tricyclo[3.3.1.13,7]decane-1-carboxylic acid
    Molecular Formula
    C17H19ClO2
    Molecular Weight
    290.8  g/mol
    InChI Key
    OECLPECEPAYMGH-UHFFFAOYSA-N
    CAS 56531-62-5
    1 2D Structure

    CAS 56531-62-5

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3-(4-chlorophenyl)adamantane-1-carboxylic acid
    2.1.2 InChI
    InChI=1S/C17H19ClO2/c18-14-3-1-13(2-4-14)16-6-11-5-12(7-16)9-17(8-11,10-16)15(19)20/h1-4,11-12H,5-10H2,(H,19,20)
    2.1.3 InChI Key
    OECLPECEPAYMGH-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1C2CC3(CC1CC(C2)(C3)C(=O)O)C4=CC=C(C=C4)Cl
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Schembl133608

    2. 3-(4-chloro-phenyl)-adamantane-1-carboxylic Acid

    3. 3-(4-chlorophenyl)tricyclo[3.3.1.13,7]decane-1-carboxylic Acid

    2.3 Create Date
    2007-03-19
    3 Chemical and Physical Properties
    Molecular Weight 290.8 g/mol
    Molecular Formula C17H19ClO2
    XLogP34.5
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count2
    Exact Mass290.1073575 g/mol
    Monoisotopic Mass290.1073575 g/mol
    Topological Polar Surface Area37.3 Ų
    Heavy Atom Count20
    Formal Charge0
    Complexity411
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count2
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

    BUILDING BLOCK

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