Keyword(s): Human Metabolites
Molecule Category Free-form
UNII RX2FXK3BZZ
EPA CompTox DTXSID9068378

Structure

InChI Key GDIMKVMLVSCQJB-UHFFFAOYSA-N
Smiles CCNc1ccc(cc1)C(=O)OCC
InChI
InChI=1S/C11H15NO2/c1-3-12-10-7-5-9(6-8-10)11(13)14-4-2/h5-8,12H,3-4H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H15N1O2
Molecular Weight 193.11
AlogP 2.3
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 38.33
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 42265-58-7
NORMAN SUSDAT
FDA SRS RX2FXK3BZZ
PubChem 170628
ChemSpider 149177.0