Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID4068874

Structure

InChI Key XMGJTUPJPBHYCF-UHFFFAOYSA-N
Smiles CN(C)c1ccc(cc1)N=C1Sc2c(cccc2)C1=O
InChI
InChI=1S/C16H14N2OS/c1-18(2)12-9-7-11(8-10-12)17-16-15(19)13-5-3-4-6-14(13)20-16/h3-10H,1-2H3/b17-16+

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H14N2O1S1
Molecular Weight 282.08
AlogP 3.77
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 32.67
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 53633-39-9
NORMAN SUSDAT
PubChem 103813
ChemSpider 93725.0