Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID8072039

Structure

InChI Key ULNIIFVEDJYBOZ-UHFFFAOYSA-N
Smiles CCN(CCOC(=O)C)c1ccc(cc1)N=Nc1nc2ccc(Cl)cc2s1
InChI
InChI=1S/C19H19ClN4O2S/c1-3-24(10-11-26-13(2)25)16-7-5-15(6-8-16)22-23-19-21-17-9-4-14(20)12-18(17)27-19/h4-9,12H,3,10-11H2,1-2H3/b23-22+

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H19Cl1N4O2S1
Molecular Weight 402.09
AlogP 5.75
Hydrogen Bond Acceptor 7.0
Number of Rotational Bond 7.0
Polar Surface Area 67.15
Heavy Atoms 27.0

Cross References

Resources Reference
CAS NUMBER 70198-17-3
NORMAN SUSDAT
PubChem 112378
ChemSpider 100732.0