Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 7MP0L17BM8
EPA CompTox DTXSID2057994

Structure

InChI Key NQRFDNJEBWAUBL-UHFFFAOYNA-N
Smiles CCNc1nc(CC)c(s1)C(=O)NC(C#N)c1cccs1
InChI
InChI=1S/C14H16N4OS2/c1-3-9-12(21-14(18-9)16-4-2)13(19)17-10(8-15)11-6-5-7-20-11/h5-7,10H,3-4H2,1-2H3,(H,16,18)(H,17,19)/t10-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H16N4O1S2
Molecular Weight 320.08
AlogP 3.19
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 84.53
Heavy Atoms 21.0

Cross References

Resources Reference
CAS NUMBER 162650-77-3
NORMAN SUSDAT
FDA SRS 7MP0L17BM8
ChemSpider 9349732.0