Keyword(s): Human Metabolites
Molecule Category Free-form
UNII ZJ56PS1DWK
EPA CompTox DTXSID1045162

Structure

InChI Key UXABARREKCJULM-UHFFFAOYSA-N
Smiles CCn1ccnc1CC2COc3ccccc3O2
InChI
InChI=1S/C14H16N2O2/c1-2-16-8-7-15-14(16)9-11-10-17-12-5-3-4-6-13(12)18-11/h3-8,11H,2,9-10H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H16N2O2
Molecular Weight 244.12
AlogP 2.29
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 3.0
Polar Surface Area 36.28
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 81167-16-0
NORMAN SUSDAT
FDA SRS ZJ56PS1DWK