Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 5EXP385Q4F
EPA CompTox DTXSID5024504

Structure

InChI Key HWYHZTIRURJOHG-UHFFFAOYSA-N
Smiles Nc1cccc2c1c(=O)[nH][nH]c2=O
InChI
InChI=1S/C8H7N3O2/c9-5-3-1-2-4-6(5)8(13)11-10-7(4)12/h1-3H,9H2,(H,10,12)(H,11,13)

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H7N3O2
Molecular Weight 177.05
AlogP 0.62
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Polar Surface Area 92.26
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 521-31-3
NORMAN SUSDAT
FDA SRS 5EXP385Q4F
PubChem 10638
ChemSpider 10192.0