CAS 79349-82-9

1 2D Structure

CAS 79349-82-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(6R,7R)-7-amino-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

2.1.2 InChI

InChI=1S/C9H10N2O3S/c1-2-4-3-15-8-5(10)7(12)11(8)6(4)9(13)14/h2,5,8H,1,3,10H2,(H,13,14)/t5-,8-/m1/s1

2.1.3 InChI Key

GQLGFBRMCCVQLU-SVGQVSJJSA-N

2.1.4 Canonical SMILES

C=CC1=C(N2C(C(C2=O)N)SC1)C(=O)O

2.1.5 Isomeric SMILES

C=CC1=C(N2[C@@H]([C@@H](C2=O)N)SC1)C(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 79349-82-9

2. 7-avca

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

4. (6r,7r)-7-amino-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid

5. Schembl5284761

6. Dtxsid80428501

7. Amy28675

8. Zinc4554513

9. Mfcd07782149

10. Akos015892740

11. Ac-5550

12. (6r-trans)-7-amino-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid

13. As-14226

14. Cs-0144678

15. 7beta-amino-3-vinyl-3-cephem-4-carboxylic Acid

16. 349a829

17. 7beta-amino-3-vinylcepham-3-ene-4-carboxylic Acid

18. (6r,7r)-7-amino-8-oxo-3-vinyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid

2.3 Create Date

2006-07-29

3 Chemical and Physical Properties

Molecular Formula	C₉H₁₀N₂O₃S
Molecular Weight	226.25 g/mol
XLogP3	-2.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	226.04121336 g/mol
Monoisotopic Mass	226.04121336 g/mol
Topological Polar Surface Area	109 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	391
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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