Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70144561

Structure

InChI Key YEMJQXMSJPHNFJ-UHFFFAOYSA-N
Smiles CCN(CC)c1ccc(cc1)c1nc2c(s1)cc(C)cc2
InChI
InChI=1S/C18H20N2S/c1-4-20(5-2)15-9-7-14(8-10-15)18-19-16-11-6-13(3)12-17(16)21-18/h6-12H,4-5H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H20N2S1
Molecular Weight 296.13
AlogP 5.12
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 16.13
Heavy Atoms 21.0

Cross References

Resources Reference
CAS NUMBER 10205-63-7
NORMAN SUSDAT
PubChem 82451
ChemSpider 74409.0