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    CAS 36923-17-8

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    CAS 36923-17-8
    Also known as: 36923-17-8, 7-amino-3-cephem-4-carboxylic acid, 7-anca, 7-amino-3-nor-3-cephem-4-carboxylic acid, 7-amino-3-cephem-4-carboxylicacid, Schembl9516059
    Molecular Formula
    C7H8N2O3S
    Molecular Weight
    200.22  g/mol
    InChI Key
    RJFPBECTFIUTHB-INEUFUBQSA-N
    1 2D Structure

    CAS 36923-17-8

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (6R,7R)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
    2.1.2 InChI
    InChI=1S/C7H8N2O3S/c8-4-5(10)9-3(7(11)12)1-2-13-6(4)9/h1,4,6H,2,8H2,(H,11,12)/t4-,6-/m1/s1
    2.1.3 InChI Key
    RJFPBECTFIUTHB-INEUFUBQSA-N
    2.1.4 Canonical SMILES
    C1C=C(N2C(S1)C(C2=O)N)C(=O)O
    2.1.5 Isomeric SMILES
    C1C=C(N2[C@H](S1)[C@@H](C2=O)N)C(=O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 36923-17-8

    2. 7-amino-3-cephem-4-carboxylic Acid

    3. 7-anca

    4. 7-amino-3-nor-3-cephem-4-carboxylic Acid

    5. 7-amino-3-cephem-4-carboxylicacid

    6. Schembl9516059

    7. Dtxsid30471320

    8. Bcp10737

    9. Mfcd08063340

    10. Zinc21986019

    11. Akos016005587

    12. 7beta-amino-3-cephem-4-carboxylic Acid

    13. 7beta-amino-ceph-3-em-4-carboxylic Acid

    14. As-12320

    15. Cs-0157770

    16. C74904

    17. 923a178

    18. (6r,7r)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic

    19. 5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid, 7-amino-8-oxo-,(6r,7r)-

    2.3 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 200.22 g/mol
    Molecular Formula C7H8N2O3S
    XLogP3-3.1
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count1
    Exact Mass200.02556330 g/mol
    Monoisotopic Mass200.02556330 g/mol
    Topological Polar Surface Area109 Ų
    Heavy Atom Count13
    Formal Charge0
    Complexity315
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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