Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 9H2Q3DT832
EPA CompTox DTXSID2063056

Structure

InChI Key LHRIUKSRPHFASO-UHFFFAOYSA-N
Smiles Cc1cc(=O)nc[nH]1
InChI
InChI=1S/C5H6N2O/c1-4-2-5(8)7-3-6-4/h2-3H,1H3,(H,6,7,8)

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H6N2O1
Molecular Weight 110.05
AlogP 0.49
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Polar Surface Area 46.01
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 3524-87-6
NORMAN SUSDAT
FDA SRS 9H2Q3DT832
PubChem 19043
ChemSpider 17978.0