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 QJBIGKMWEBECFK-UVHMKAGCSA-N
Smiles CC1=NN(C(=O)N1CCCn2ccnc2)c3ccc(cc3F)\N=C\c4c(Cl)cccc4Cl
InChI
InChI=1S/C22H19Cl2FN6O/c1-15-28-31(22(32)30(15)10-3-9-29-11-8-26-14-29)21-7-6-16(12-20(21)25)27-13-17-18(23)4-2-5-19(17)24/h2,4-8,11-14H,3,9-10H2,1H3/b27-13+

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H19Cl2FN6O
Molecular Weight 473.33
AlogP 4.13
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 7.0
Polar Surface Area 66.09
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 32.0

Cross References

Resources Reference
ChEMBL CHEMBL2296143