Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID6066810

Structure

InChI Key BODCCJMIZYPXCB-UHFFFAOYSA-N
Smiles COc1ccc(NC(=O)C)cc1N(CCO)CCC#N
InChI
InChI=1S/C14H19N3O3/c1-11(19)16-12-4-5-14(20-2)13(10-12)17(8-9-18)7-3-6-15/h4-5,10,18H,3,7-9H2,1-2H3,(H,16,19)

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H19N3O3
Molecular Weight 277.14
AlogP 2.02
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 89.08
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 22588-78-9
NORMAN SUSDAT
PubChem 89763
ChemSpider 81021.0