Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60979662

Structure

InChI Key FFWIYCMLEXESOW-UHFFFAOYSA-N
Smiles N=1C=CC=CC1NCC2=CSC=C2
InChI
InChI=1/C10H10N2S/c1-2-5-11-10(3-1)12-7-9-4-6-13-8-9/h1-6,8H,7H2,(H,11,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H10N2S
Molecular Weight 190.06
AlogP 2.76
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 24.92
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 63449-91-2
NORMAN SUSDAT
PubChem 3017414