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 PMSWJQIGDFSPGJ-UHFFFAOYSA-N
Smiles Cn1nc(nc1c2cc(Br)c(s2)c3ccc(OC(F)(F)F)cc3)c4c(F)cccc4Cl
InChI
InChI=1S/C20H11BrClF4N3OS/c1-29-19(27-18(28-29)16-13(22)3-2-4-14(16)23)15-9-12(21)17(31-15)10-5-7-11(8-6-10)30-20(24,25)26/h2-9H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H11BrClF4N3OS
Molecular Weight 532.74
AlogP 8.84
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 68.18
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 31.0

Cross References

Resources Reference
ChEMBL CHEMBL2251878
PubChem 76333601