Keyword(s): Human Metabolites
Molecule Category Free-form
UNII QIO667518T
EPA CompTox DTXSID901043288

Structure

InChI Key HIPIFFZGPOCRPX-ZZXKWVIFSA-N
Smiles COc1ccc(C(=O)C=Cc2ccncc2)c(OC)c1
InChI
InChI=1S/C16H15NO3/c1-19-13-4-5-14(16(11-13)20-2)15(18)6-3-12-7-9-17-10-8-12/h3-11H,1-2H3/b6-3+

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H15N1O3
Molecular Weight 269.11
AlogP 2.99
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 5.0
Polar Surface Area 48.42
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 37398-31-5
NORMAN SUSDAT
FDA SRS QIO667518T