Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90374722

Structure

InChI Key JMTMSDXUXJISAY-UHFFFAOYSA-N
Smiles Oc2cccc1nnnc12
InChI
InChI=1S/C6H5N3O/c10-5-3-1-2-4-6(5)8-9-7-4/h1-3,10H,(H,7,8,9)

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H5N3O1
Molecular Weight 135.04
AlogP 0.66
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Polar Surface Area 61.8
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 26725-51-9
NORMAN SUSDAT
PubChem 135399369
ChemSpider 10607767.0