Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90966348

Structure

InChI Key FVWILZVHZREXKA-UHFFFAOYSA-N
Smiles O=C(OCC)C1C(=O)C2=CN=C(N=C2N(CC)C1)SC
InChI
InChI=1/C13H17N3O3S/c1-4-16-7-9(12(18)19-5-2)10(17)8-6-14-13(20-3)15-11(8)16/h6,9H,4-5,7H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H17N3O3S
Molecular Weight 295.1
AlogP 1.4
Hydrogen Bond Acceptor 7.0
Number of Rotational Bond 4.0
Polar Surface Area 72.39
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 52013-82-8
NORMAN SUSDAT
PubChem 103580