Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80660348

Structure

InChI Key JNUAYHHGCXYBHX-UHFFFAOYSA-N
Smiles COC1=CC(=CC(=C1OCC=C)OC)CCN
InChI
InChI=1S/C13H19NO3/c1-4-7-17-13-11(15-2)8-10(5-6-14)9-12(13)16-3/h4,8-9H,1,5-7,14H2,2-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H19N1O3
Molecular Weight 237.14
AlogP 1.77
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 53.71
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 39201-75-7
NORMAN SUSDAT
PubChem 44719469
ChemSpider 21106254.0