Keyword(s): Human Metabolites
Molecule Category Free-form
UNII SXK3ZE3U4Q
EPA CompTox DTXSID8020838

Structure

InChI Key LVTFSVIRYMXRSR-WUKNDPDISA-N
Smiles CN(C)c1ccc(cc1)N=Nc1cc(C)ccc1
InChI
InChI=1S/C15H17N3/c1-12-5-4-6-14(11-12)17-16-13-7-9-15(10-8-13)18(2)3/h4-11H,1-3H3/b17-16+

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H17N3
Molecular Weight 239.14
AlogP 4.48
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 27.96
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 55-80-1
NORMAN SUSDAT
FDA SRS SXK3ZE3U4Q
ChemSpider 5721.0