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

Structure

InChI Key GRPLGTPSEOTLHW-UHFFFAOYSA-N
Smiles COCCCNCC1COc2ccccc2O1
InChI
InChI=1S/C13H19NO3/c1-15-8-4-7-14-9-11-10-16-12-5-2-3-6-13(12)17-11/h2-3,5-6,11,14H,4,7-10H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H19N1O3
Molecular Weight 237.14
AlogP 1.45
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 39.72
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 10449-30-6
NORMAN SUSDAT
PubChem 16828
ChemSpider 15947.0