Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID3072113

Structure

InChI Key KSBRYSDWPIMNEO-UHFFFAOYSA-N
Smiles CCN(CC)c1cc(C)c(cc1)N=Nc1nccs1
InChI
InChI=1S/C14H18N4S/c1-4-18(5-2)12-6-7-13(11(3)10-12)16-17-14-15-8-9-19-14/h6-10H,4-5H2,1-3H3/b17-16+

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H18N4S1
Molecular Weight 274.13
AlogP 4.71
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 5.0
Polar Surface Area 40.85
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 70693-63-9
NORMAN SUSDAT
PubChem 116815
ChemSpider 104418.0