Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50227982

Structure

InChI Key MIVZPPWQZAABAF-UHFFFAOYSA-N
Smiles COc1cnc(CSC)nc1OC(=O)N(C)C
InChI
InChI=1S/C10H15N3O3S/c1-13(2)10(14)16-9-7(15-3)5-11-8(12-9)6-17-4/h5H,6H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H15N3O3S1
Molecular Weight 257.08
AlogP 1.41
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 4.0
Polar Surface Area 64.55
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 77249-07-1
NORMAN SUSDAT
PubChem 13608709
ChemSpider 21163185.0