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 LXCQBIARLMLKIK-UHFFFAOYSA-N
Smiles Cc1cc(sc1c2nc(nn2C)c3c(F)cccc3Cl)C4=CCC(CC4)OC(F)(F)C(F)Br
InChI
InChI=1S/C22H19BrClF4N3OS/c1-11-10-16(12-6-8-13(9-7-12)32-22(27,28)21(23)26)33-18(11)20-29-19(30-31(20)2)17-14(24)4-3-5-15(17)25/h3-6,10,13,21H,7-9H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H19BrClF4N3OS
Molecular Weight 564.82
AlogP 8.06
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 68.18
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 33.0

Cross References

Resources Reference
ChEMBL CHEMBL2251755
PubChem 76319121