Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID2069446

Structure

InChI Key FOVVNVHNNGUMFG-UHFFFAOYSA-N
Smiles CCCCN(CCO)c1ccc(cc1)N=Nc1nc(ns1)c1ccccc1
InChI
InChI=1S/C20H23N5OS/c1-2-3-13-25(14-15-26)18-11-9-17(10-12-18)22-23-20-21-19(24-27-20)16-7-5-4-6-8-16/h4-12,26H,2-3,13-15H2,1H3/b23-22+

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H23N5O1S1
Molecular Weight 381.16
AlogP 5.22
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 73.97
Heavy Atoms 27.0

Cross References

Resources Reference
CAS NUMBER 61049-90-9
NORMAN SUSDAT
PubChem 109044
ChemSpider 98061.0