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

Structure

InChI Key AKTZESRUXGGXDA-UHFFFAOYSA-N
Smiles CCOC(=O)c1cn(Cc2c(F)cccc2F)nn1
InChI
InChI=1S/C12H11F2N3O2/c1-2-19-12(18)11-7-17(16-15-11)6-8-9(13)4-3-5-10(8)14/h3-5,7H,2,6H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H11F2N3O2
Molecular Weight 267.08
AlogP 1.78
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 4.0
Polar Surface Area 57.01
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 869501-51-9
NORMAN SUSDAT
PubChem 67468395
ChemSpider 30656436.0