Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID001000926

Structure

InChI Key QIKUGMIMJGCHIN-UHFFFAOYSA-N
Smiles N#CC=1C=C(C(N)=CC1OC)S(=O)(=O)CC
InChI
InChI=1/C10H12N2O3S/c1-3-16(13,14)10-4-7(6-11)9(15-2)5-8(10)12/h4-5H,3,12H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H12N2O3S
Molecular Weight 240.06
AlogP 0.94
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 93.18
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 80036-88-0
NORMAN SUSDAT
PubChem 3018906