Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID2064999

Structure

InChI Key OEOPVJYUCSQVMJ-UHFFFAOYSA-N
Smiles CN(C)c1ccc(cc1)c1nc2c(s1)cc(C)cc2
InChI
InChI=1S/C16H16N2S/c1-11-4-9-14-15(10-11)19-16(17-14)12-5-7-13(8-6-12)18(2)3/h4-10H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H16N2S1
Molecular Weight 268.1
AlogP 4.34
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 16.13
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 10205-62-6
NORMAN SUSDAT
PubChem 82450
ChemSpider 74408.0