Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40621793

Structure

InChI Key VUQZKLXKFUBWRP-UHFFFAOYSA-N
Smiles Oc1cnc2[nH]ccc2c1
InChI
InChI=1S/C7H6N2O/c10-6-3-5-1-2-8-7(5)9-4-6/h1-4,10H,(H,8,9)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H6N2O1
Molecular Weight 134.05
AlogP 1.22
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Polar Surface Area 48.91
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 98549-88-3
NORMAN SUSDAT
PubChem 22030722
ChemSpider 10768180.0