Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40218223

Structure

InChI Key JCBNEHLERQLNAO-UHFFFAOYSA-N
Smiles FC1=CC=CC(=C1)C2=NN=C(O2)C=3C=CC=C4C=CC=CC43
InChI
InChI=1/C18H11FN2O/c19-14-8-3-7-13(11-14)17-20-21-18(22-17)16-10-4-6-12-5-1-2-9-15(12)16/h1-11H

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H11FN2O
Molecular Weight 290.09
AlogP 4.7
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 38.92
Heavy Atoms 22.0

Cross References

Resources Reference
CAS NUMBER 68047-38-1
NORMAN SUSDAT
PubChem 96861