Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80888904

Structure

InChI Key SXIKWSUXCBSFTQ-UHFFFAOYSA-N
Smiles CCN(CC)c1ccc(N=Nc2sc(C=O)c(Cl)c2C#N)c(NC(=O)COC)c1
InChI
InChI=1S/C19H20ClN5O3S/c1-4-25(5-2)12-6-7-14(15(8-12)22-17(27)11-28-3)23-24-19-13(9-21)18(20)16(10-26)29-19/h6-8,10H,4-5,11H2,1-3H3,(H,22,27)

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H20Cl1N5O3S1
Molecular Weight 433.1
AlogP 5.58
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 110.64
Heavy Atoms 29.0

Cross References

Resources Reference
CAS NUMBER 122371-93-1
NORMAN SUSDAT
PubChem 12116632
ChemSpider 57430835.0