Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 8OJ1LY7B4L
EPA CompTox DTXSID40172710

Structure

InChI Key NVTHWSJNXVDIKR-UHFFFAOYSA-N
Smiles COc1cc(cc(OC)c1)C#N
InChI
InChI=1S/C9H9NO2/c1-11-8-3-7(6-10)4-9(5-8)12-2/h3-5H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H9N1O2
Molecular Weight 163.06
AlogP 1.58
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 42.25
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 19179-31-8
NORMAN SUSDAT
FDA SRS 8OJ1LY7B4L
PubChem 29482
ChemSpider 27407.0