Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50169616

Structure

InChI Key NUWHYWYSMAPBHK-UHFFFAOYSA-N
Smiles Oc1c(O)cc(cc1)C#N
InChI
InChI=1S/C7H5NO2/c8-4-5-1-2-6(9)7(10)3-5/h1-3,9-10H

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H5N1O2
Molecular Weight 135.03
AlogP 0.97
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Polar Surface Area 64.25
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 17345-61-8
NORMAN SUSDAT
PubChem 87065
ChemSpider 78535.0