Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90240418

Structure

InChI Key DGIHFDIGJDJNCK-UHFFFAOYSA-N
Smiles CN(C)CCCOc1nsc2ccccc12
InChI
InChI=1S/C12H16N2OS/c1-14(2)8-5-9-15-12-10-6-3-4-7-11(10)16-13-12/h3-4,6-7H,5,8-9H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H16N2O1S1
Molecular Weight 236.1
AlogP 2.63
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 5.0
Polar Surface Area 25.36
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 94087-30-6
NORMAN SUSDAT
PubChem 53424977
ChemSpider 21166640.0