Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID8068882

Structure

InChI Key LKDJOSCYSCYSJE-UHFFFAOYSA-N
Smiles OCCOCCNc1cccc2c1cccc2
InChI
InChI=1S/C14H17NO2/c16-9-11-17-10-8-15-14-7-3-5-12-4-1-2-6-13(12)14/h1-7,15-16H,8-11H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H17N1O2
Molecular Weight 231.13
AlogP 2.26
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 41.49
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 53815-85-3
NORMAN SUSDAT
PubChem 104613
ChemSpider 94446.0