Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30214673

Structure

InChI Key ISYYBUVYPKLKIJ-UHFFFAOYSA-N
Smiles O=[N+]([O-])C1=CC(=CC=C1N)C2(OCCO2)C3=CC=C(F)C=C3
InChI
InChI=1/C15H13FN2O4/c16-12-4-1-10(2-5-12)15(21-7-8-22-15)11-3-6-13(17)14(9-11)18(19)20/h1-6,9H,7-8,17H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H14FN2O4
Molecular Weight 304.09
AlogP 2.56
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 87.62
Heavy Atoms 22.0

Cross References

Resources Reference
CAS NUMBER 64420-30-0
NORMAN SUSDAT
PubChem 6454886