Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20865057

Structure

InChI Key IELMCEIHXZGQBI-XFXZXTDPSA-N
Smiles N#CC(=CN1C=2C=CC=CC2CC1C)C(=O)OC
InChI
InChI=1/C14H14N2O2/c1-10-7-11-5-3-4-6-13(11)16(10)9-12(8-15)14(17)18-2/h3-6,9-10H,7H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H14N2O2
Molecular Weight 242.11
AlogP 2.02
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 53.33
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 22560-84-5
NORMAN SUSDAT
PubChem 90804