Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 775D6D91J8
EPA CompTox DTXSID7020891

Structure

InChI Key IOEPXYJOHIZYGQ-UHFFFAOYSA-N
Smiles CN1CCN(CC1)C2=Nc3ccccc3Sc4ccc(C)cc24
InChI
InChI=1S/C19H21N3S/c1-14-7-8-17-15(13-14)19(22-11-9-21(2)10-12-22)20-16-5-3-4-6-18(16)23-17/h3-8,13H,9-12H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H21N3S1
Molecular Weight 323.15
AlogP 3.79
Hydrogen Bond Acceptor 4.0
Polar Surface Area 18.84
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 5800-19-1
NORMAN SUSDAT
FDA SRS 775D6D91J8