Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40210969

Structure

InChI Key APNJFVPUIDYMQH-UHFFFAOYSA-N
Smiles COc1ccc2nc(Sc3ccccc3)ccc2c1
InChI
InChI=1S/C16H13NOS/c1-18-13-8-9-15-12(11-13)7-10-16(17-15)19-14-5-3-2-4-6-14/h2-11H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H13N1O1S1
Molecular Weight 267.07
AlogP 4.39
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 22.12
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 61931-86-0
NORMAN SUSDAT
PubChem 96158
ChemSpider 86801.0