Keyword(s): Human Metabolites
Molecule Category Free-form
UNII B255B0J51N

Structure

InChI Key GMIILPOVBUNJBY-UHFFFAOYSA-N
Smiles CN1CCc2[nH]c3ccc4scc(C)c4c3c2C1
InChI
InChI=1S/C15H16N2S/c1-9-8-18-13-4-3-12-15(14(9)13)10-7-17(2)6-5-11(10)16-12/h3-4,8,16H,5-7H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H16N2S1
Molecular Weight 256.1
AlogP 3.68
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Polar Surface Area 19.03
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 75458-65-0
NORMAN SUSDAT
FDA SRS B255B0J51N