Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90167570

Structure

InChI Key YDYRNUOFYGNGMF-UHFFFAOYSA-N
Smiles CCOC(=O)N1CCC(O)(CC1)c1ccccc1
InChI
InChI=1S/C14H19NO3/c1-2-18-13(16)15-10-8-14(17,9-11-15)12-6-4-3-5-7-12/h3-7,17H,2,8-11H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H19N1O3
Molecular Weight 249.14
AlogP 2.13
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 49.77
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 16332-22-2
NORMAN SUSDAT
PubChem 85987
ChemSpider 77568.0