Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60158036

Structure

InChI Key QZWIXLPWMGHDDD-UHFFFAOYSA-N
Smiles Cc1n[nH]c(=O)cc1
InChI
InChI=1S/C5H6N2O/c1-4-2-3-5(8)7-6-4/h2-3H,1H3,(H,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 13327-27-0
NORMAN SUSDAT
PubChem 83346
ChemSpider 75205.0