Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70891508

Structure

InChI Key JDTUGRDKAOPKRI-UHFFFAOYSA-N
Smiles CN1COCN(Cc2cnc(Cl)s2)C1=N
InChI
InChI=1S/C8H11ClN4OS/c1-12-4-14-5-13(8(12)10)3-6-2-11-7(9)15-6/h2,10H,3-5H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H11Cl1N4O1S1
Molecular Weight 246.03
AlogP 1.41
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 52.45
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 868542-26-1
NORMAN SUSDAT
PubChem 89351742