CAS 36923-17-8

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 Formula	C₇H₈N₂O₃S
Molecular Weight	200.22 g/mol
XLogP3	-3.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Exact Mass	200.02556330 g/mol
Monoisotopic Mass	200.02556330 g/mol
Topological Polar Surface Area	109 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	315
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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