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

Structure

InChI Key VGQWDNJRHAWUNX-UHFFFAOYSA-N
Smiles COc1ccc2NC(=O)C=C(C)c2c1
InChI
InChI=1S/C11H11NO2/c1-7-5-11(13)12-10-4-3-8(14-2)6-9(7)10/h3-6H,1-2H3,(H,12,13)

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H11N1O2
Molecular Weight 189.08
AlogP 2.26
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 42.35
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 5342-23-4
NORMAN SUSDAT