Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60962579

Structure

InChI Key PJZVGBUGVGILFO-UHFFFAOYSA-N
Smiles OC1=CC=C(SC2=NN=NN2C=3C=CC=CC3)C=C1O
InChI
InChI=1/C13H10N4O2S/c18-11-7-6-10(8-12(11)19)20-13-14-15-16-17(13)9-4-2-1-3-5-9/h1-8,18-19H

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H10N4O2S
Molecular Weight 286.05
AlogP 2.22
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 84.06
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 42580-28-9
NORMAN SUSDAT
PubChem 3016374