Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20240421

Structure

InChI Key HJXUOFPXICRUTQ-UHFFFAOYSA-N
Smiles C(Oc1nsc2ccccc12)N1CCCCC1
InChI
InChI=1S/C13H16N2OS/c1-4-8-15(9-5-1)10-16-13-11-6-2-3-7-12(11)17-14-13/h2-3,6-7H,1,4-5,8-10H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H16N2O1S1
Molecular Weight 248.1
AlogP 3.12
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 3.0
Polar Surface Area 25.36
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 94087-34-0
NORMAN SUSDAT
PubChem 16205956
ChemSpider 17334136.0