Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID7071024

Structure

InChI Key MTUKOVJLVPAXGQ-UHFFFAOYSA-N
Smiles CCOc1ccc(OCC)c(c1)N(CC)C(=O)C
InChI
InChI=1S/C14H21NO3/c1-5-15(11(4)16)13-10-12(17-6-2)8-9-14(13)18-7-3/h8-10H,5-7H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H21N1O3
Molecular Weight 251.15
AlogP 2.86
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 38.77
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 68052-09-5
NORMAN SUSDAT
PubChem 106464
ChemSpider 95849.0