Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 8J811U85U2
EPA CompTox DTXSID9041445

Structure

InChI Key TXOKQMSSJAIOPM-UHFFFAOYSA-N
Smiles O=C1Sc2ccccc2N1CC#N
InChI
InChI=1S/C9H6N2OS/c10-5-6-11-7-3-1-2-4-8(7)13-9(11)12/h1-4H,6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H6N2O1S1
Molecular Weight 190.02
AlogP 1.59
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 1.0
Polar Surface Area 45.79
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 61516-68-5
NORMAN SUSDAT
FDA SRS 8J811U85U2