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

Structure

InChI Key IATKKGJZTHMRBF-UHFFFAOYSA-N
Smiles O=C(C(=COCC)C=1C=CN=CC1)C
InChI
InChI=1/C11H13NO2/c1-3-14-8-11(9(2)13)10-4-6-12-7-5-10/h4-8H,3H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H13NO2
Molecular Weight 191.09
AlogP 2.05
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 39.19
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 88349-61-5
NORMAN SUSDAT
PubChem 3021227