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1316754-64-9 | Pyrrolo[1,2-b][1,2]thiazepine-8-carboxylic acid, octahydro-, 1,1-dioxide, (5aS,8S)-
CAS No: 1316754-64-9 Catalog No: AG000ZKO MDL No:
Product Description
Catalog Number:
AG000ZKO
Chemical Name:
Pyrrolo[1,2-b][1,2]thiazepine-8-carboxylic acid, octahydro-, 1,1-dioxide, (5aS,8S)-
CAS Number:
1316754-64-9
Molecular Formula:
C9H15NO4S
Molecular Weight:
233.2847
IUPAC Name:
(5aS,8S)-1,1-dioxo-2,3,4,5,5a,6,7,8-octahydropyrrolo[1,2-b]thiazepine-8-carboxylic acid
InChI:
InChI=1S/C9H15NO4S/c11-9(12)8-5-4-7-3-1-2-6-15(13,14)10(7)8/h7-8H,1-6H2,(H,11,12)/t7-,8-/m0/s1
InChI Key:
QMGGDDYSPVNMOC-YUMQZZPRSA-N
SMILES:
OC(=O)[C@@H]1CC[C@H]2N1S(=O)(=O)CCCC2
Properties
Complexity:
359
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
233.072g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
233.282g/mol
Monoisotopic Mass:
233.072g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
83.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.5
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