Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 84DCC7NFH3
EPA CompTox DTXSID40223413

Structure

InChI Key SONVVDBBKOJLQF-UHFFFAOYSA-N
Smiles NC(=NN=C1C=CC(=O)C=C1)N
InChI
InChI=1S/C7H8N4O/c8-7(9)11-10-5-1-3-6(12)4-2-5/h1-4H,(H4,8,9,11)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H8N4O1
Molecular Weight 164.07
AlogP -0.48
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 91.33
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 7316-92-9
NORMAN SUSDAT
FDA SRS 84DCC7NFH3
PubChem 5385057
ChemSpider 4532276.0