Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID7066437

Structure

InChI Key NPOVTGVGOBJZPY-UHFFFAOYSA-N
Smiles COc1cccc(c1)N=C=O
InChI
InChI=1S/C8H7NO2/c1-11-8-4-2-3-7(5-8)9-6-10/h2-5H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H7N1O2
Molecular Weight 149.05
AlogP 1.66
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 38.66
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 18908-07-1
NORMAN SUSDAT
PubChem 87843
ChemSpider 79076.0