Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90214674

Structure

InChI Key VPEMAAMGKQQPEH-UHFFFAOYSA-N
Smiles FC1=CC=C(C=C1)C2(OCCO2)C3=CC=C(N)C(N)=C3
InChI
InChI=1/C15H15FN2O2/c16-12-4-1-10(2-5-12)15(19-7-8-20-15)11-3-6-13(17)14(18)9-11/h1-6,9H,7-8,17-18H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H15FN2O2
Molecular Weight 274.11
AlogP 2.24
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 70.5
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 64420-52-6
NORMAN SUSDAT
PubChem 6454887