Keyword(s): Human Metabolites
Molecule Category Free-form
UNII FKJ64U4XOB
EPA CompTox DTXSID10195239

Structure

InChI Key JKZQRPQTPLGSDW-UHFFFAOYSA-N
Smiles COc1ccc2c(C)c(C(C)=O)c(C)nc2c1
InChI
InChI=1S/C14H15NO2/c1-8-12-6-5-11(17-4)7-13(12)15-9(2)14(8)10(3)16/h5-7H,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H15N1O2
Molecular Weight 229.11
AlogP 3.06
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 39.19
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 42465-20-3
NORMAN SUSDAT
FDA SRS FKJ64U4XOB