Keyword(s): Human Metabolites
Molecule Category Free-form
UNII E5QLP6U63S
EPA CompTox DTXSID70205242

Structure

InChI Key CEFLNPUKMSWYFB-UHFFFAOYSA-N
Smiles CCc1cccc(CC)c1N(COC)C(=O)CO
InChI
InChI=1S/C14H21NO3/c1-4-11-7-6-8-12(5-2)14(11)15(10-18-3)13(17)9-16/h6-8,16H,4-5,9-10H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H21N1O3
Molecular Weight 251.15
AlogP 1.74
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 49.77
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 56681-55-1
NORMAN SUSDAT
FDA SRS E5QLP6U63S
PubChem 151353
ChemSpider 133390.0