Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID7069445

Structure

InChI Key BCWCNVJFJHRIFZ-UHFFFAOYSA-N
Smiles Cc1c(ccc(c1)N(CCO)CCO)N=Nc1nc(ns1)c1ccccc1
InChI
InChI=1S/C19H21N5O2S/c1-14-13-16(24(9-11-25)10-12-26)7-8-17(14)21-22-19-20-18(23-27-19)15-5-3-2-4-6-15/h2-8,13,25-26H,9-12H2,1H3/b22-21+

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H21N5O2S1
Molecular Weight 383.14
AlogP 3.72
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 94.2
Heavy Atoms 27.0

Cross References

Resources Reference
CAS NUMBER 61049-89-6
NORMAN SUSDAT
PubChem 109043
ChemSpider 98060.0