Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30190483

Structure

InChI Key OUSYWCQYMPDAEO-UHFFFAOYSA-N
Smiles c(ccc1C(=NN=C2C)C(=O)N2)cc1
InChI
InChI=1S/C10H9N3O/c1-7-11-10(14)9(13-12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,12,14)

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H9N3O1
Molecular Weight 187.07
AlogP 1.55
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 58.9
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 36993-94-9
NORMAN SUSDAT
PubChem 181502
ChemSpider 157884.0