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 YCYBGBNKJQXOJT-UHFFFAOYSA-N
Smiles Cn1nc(nc1c2sc(cc2Cl)c3ccc(OC(F)(F)C(F)Br)cc3)c4c(F)cccc4Cl
InChI
InChI=1S/C21H12BrCl2F4N3OS/c1-31-19(29-18(30-31)16-12(23)3-2-4-14(16)25)17-13(24)9-15(33-17)10-5-7-11(8-6-10)32-21(27,28)20(22)26/h2-9,20H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H12BrCl2F4N3OS
Molecular Weight 581.21
AlogP 8.63
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 68.18
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 33.0

Cross References

Resources Reference
ChEMBL CHEMBL2251744
PubChem 22065175
SureChEMBL SCHEMBL5727366