Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID801003805

Structure

InChI Key ANEFKQJYRFOSON-UHFFFAOYSA-N
Smiles OC1CN(CC=2C=CC=CC2)CCC1(OC)OC
InChI
InChI=1/C14H21NO3/c1-17-14(18-2)8-9-15(11-13(14)16)10-12-6-4-3-5-7-12/h3-7,13,16H,8-11H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H21NO3
Molecular Weight 251.15
AlogP 1.24
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 41.93
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 83763-31-9
NORMAN SUSDAT
PubChem 3019274