Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80567181

Structure

InChI Key NZMIRLKHMFERSX-UHFFFAOYSA-N
Smiles O=C(CC#N)OCCc1ccccc1
InChI
InChI=1S/C11H11NO2/c12-8-6-11(13)14-9-7-10-4-2-1-3-5-10/h1-5H,6-7,9H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H11N1O2
Molecular Weight 189.08
AlogP 1.69
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 50.09
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 99842-68-9
NORMAN SUSDAT
PubChem 15027268
ChemSpider 13828702.0