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 LILSGWMQSBFTCU-UHFFFAOYSA-N
Smiles Cc1c(sc(Br)c1c2ccc(OC(F)(F)C(F)Br)cc2)c3nc(nn3C)c4c(F)cccc4Cl
InChI
InChI=1S/C22H14Br2ClF4N3OS/c1-10-15(11-6-8-12(9-7-11)33-22(28,29)21(24)27)18(23)34-17(10)20-30-19(31-32(20)2)16-13(25)4-3-5-14(16)26/h3-9,21H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H14Br2ClF4N3OS
Molecular Weight 639.69
AlogP 8.73
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 34.0

Cross References

Resources Reference
ChEMBL CHEMBL2251741
PubChem 22065192
SureChEMBL SCHEMBL5726664