Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40225750

Structure

InChI Key GZKKBMGXUJZHSS-UHFFFAOYSA-N
Smiles O=C(C#N)c1ccncc1
InChI
InChI=1S/C7H4N2O/c8-5-7(10)6-1-3-9-4-2-6/h1-4H

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H4N2O1
Molecular Weight 132.03
AlogP 0.79
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 53.75
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 74764-66-2
NORMAN SUSDAT
PubChem 44154027
ChemSpider 21163040.0