Keyword(s): Human Metabolites
Molecule Category Free-form
UNII D68EP3V31W
EPA CompTox DTXSID1059101

Structure

InChI Key GTXRSQYDLPYYNW-UHFFFAOYSA-N
Smiles CCCCNc1ccc(cc1)C(=O)OCC
InChI
InChI=1S/C13H19NO2/c1-3-5-10-14-12-8-6-11(7-9-12)13(15)16-4-2/h6-9,14H,3-5,10H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H19N1O2
Molecular Weight 221.14
AlogP 3.08
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 38.33
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 94-32-6
NORMAN SUSDAT
FDA SRS D68EP3V31W
PubChem 66746
ChemSpider 60112.0