Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key ZEFIJWHKINWYHO-UHFFFAOYSA-N
Smiles Fc1cccc(c1F)c2oc(CN3CCC(CC3)n4nc5ccccc5n4)nn2
InChI
InChI=1S/C20H18F2N6O/c21-15-5-3-4-14(19(15)22)20-24-23-18(29-20)12-27-10-8-13(9-11-27)28-25-16-6-1-2-7-17(16)26-28/h1-7,13H,8-12H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H18F2N6O
Molecular Weight 396.39
AlogP 3.19
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 4.0
Polar Surface Area 72.87
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 29.0

Cross References

Resources Reference
ChEMBL CHEMBL2296301
PubChem 76313126