Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 3E44064G8N

Structure

InChI Key UALJSXIPZBZMGU-RQJHMYQMSA-N
Smiles OC(=O)[C@@H]1C[C@H](CN1)OC(=O)c2sccc2
InChI
InChI=1S/C10H11NO4S/c12-9(13)7-4-6(5-11-7)15-10(14)8-2-1-3-16-8/h1-3,6-7,11H,4-5H2,(H,12,13)/t6-,7+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H11N1O4S1
Molecular Weight 241.04
AlogP 0.72
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 75.63
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 129336-81-8
NORMAN SUSDAT
FDA SRS 3E44064G8N