Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 8D4U6AC82L
EPA CompTox DTXSID50199690

Structure

InChI Key PEKGWSOIIJWWKO-UHFFFAOYSA-N
Smiles O=c1c2ccc(cc2sc2c1cccc2)C#N
InChI
InChI=1S/C14H7NOS/c15-8-9-5-6-11-13(7-9)17-12-4-2-1-3-10(12)14(11)16/h1-7H

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H7N1O1S1
Molecular Weight 237.02
AlogP 3.29
Hydrogen Bond Acceptor 3.0
Polar Surface Area 40.86
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 51762-90-4
NORMAN SUSDAT
FDA SRS 8D4U6AC82L
PubChem 103956
ChemSpider 93856.0