Keyword(s): Human Metabolites
Molecule Category Free-form
UNII C50O5096NC
EPA CompTox DTXSID6063854

Structure

InChI Key FMDGXCSMDZMDHZ-UHFFFAOYSA-N
Smiles COc1ccc(cc1)N=C=O
InChI
InChI=1S/C8H7NO2/c1-11-8-4-2-7(3-5-8)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 5416-93-3
NORMAN SUSDAT
FDA SRS C50O5096NC
PubChem 79443
ChemSpider 71760.0