Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60888169

Structure

InChI Key JKPLQGXXESDJLY-UHFFFAOYSA-N
Smiles COc1cc(cc(OC)c1O)C#N
InChI
InChI=1S/C9H9NO3/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-4,11H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H9N1O3
Molecular Weight 179.06
AlogP 1.28
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 62.48
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 72684-95-8
NORMAN SUSDAT
PubChem 14381935
ChemSpider 14061973.0