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    BUILDING BLOCK

    PharmaCompass

    Chemistry

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    Also known as: 42933-44-8, 5-aminobenzofuran-2-carboxylic acid, 2-benzofurancarboxylic acid, 5-amino-, 2-benzofurancarboxylic acid,5-amino-, 5-aminobenzofuran-2-carboxylicacid, 2-benzofurancarboxylicacid, 5-amino-
    Molecular Formula
    C9H7NO3
    Molecular Weight
    177.16  g/mol
    InChI Key
    IIBKBXGCIDLMOP-UHFFFAOYSA-N
    CAS 42933-44-8
    1 2D Structure

    CAS 42933-44-8

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    5-amino-1-benzofuran-2-carboxylic acid
    2.1.2 InChI
    InChI=1S/C9H7NO3/c10-6-1-2-7-5(3-6)4-8(13-7)9(11)12/h1-4H,10H2,(H,11,12)
    2.1.3 InChI Key
    IIBKBXGCIDLMOP-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC2=C(C=C1N)C=C(O2)C(=O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 42933-44-8

    2. 5-aminobenzofuran-2-carboxylic Acid

    3. 2-benzofurancarboxylic Acid, 5-amino-

    4. 2-benzofurancarboxylic Acid,5-amino-

    5. 5-aminobenzofuran-2-carboxylicacid

    6. 2-benzofurancarboxylicacid, 5-amino-

    7. Schembl3487776

    8. Dtxsid60624044

    9. Amy21354

    10. Bcp01669

    11. Cs-m1933

    12. Mfcd11505019

    13. Zinc29753695

    14. Akos005072745

    15. Gc-0616

    16. Ac-26399

    17. Db-070370

    18. Ft-0681069

    19. Ab01002291-01

    20. A851629

    21. J-516732

    2.3 Create Date
    2007-12-05
    3 Chemical and Physical Properties
    Molecular Weight 177.16 g/mol
    Molecular Formula C9H7NO3
    XLogP31.7
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count1
    Exact Mass177.042593085 g/mol
    Monoisotopic Mass177.042593085 g/mol
    Topological Polar Surface Area76.5 Ų
    Heavy Atom Count13
    Formal Charge0
    Complexity219
    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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