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 HSDRWYPPTAODNE-UHFFFAOYSA-N
Smiles Cc1cc(sc1c2nc(nn2C)c3c(F)cccc3Cl)C4=CCC(CC4)OC(=O)C(F)(F)Br
InChI
InChI=1S/C22H18BrClF3N3O2S/c1-11-10-16(12-6-8-13(9-7-12)32-21(31)22(23,26)27)33-18(11)20-28-19(29-30(20)2)17-14(24)4-3-5-15(17)25/h3-6,10,13H,7-9H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H18BrClF3N3O2S
Molecular Weight 560.81
AlogP 7.51
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 6.0
Polar Surface Area 85.25
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 33.0

Cross References

Resources Reference
ChEMBL CHEMBL2251756
PubChem 76322786