Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50871969

Structure

InChI Key GKQLYSROISKDLL-UHFFFAOYSA-N
Smiles O=C(OCC)N1C=2C=CC=CC2C=CC1OCC
InChI
InChI=1/C14H17NO3/c1-3-17-13-10-9-11-7-5-6-8-12(11)15(13)14(16)18-4-2/h5-10,13H,3-4H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H17NO3
Molecular Weight 247.12
AlogP 3.04
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 38.77
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 16357-59-8
NORMAN SUSDAT
PubChem 27833