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

Structure

InChI Key LTYWEEUBKYARKZ-UHFFFAOYSA-N
Smiles C=C(C#N)C(=O)OCCc1ccccc1
InChI
InChI=1S/C12H11NO2/c1-10(9-13)12(14)15-8-7-11-5-3-2-4-6-11/h2-6H,1,7-8H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H11N1O2
Molecular Weight 201.08
AlogP 1.85
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 50.09
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 160583-22-2
NORMAN SUSDAT
PubChem 22266589
ChemSpider 11290502.0