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 DZTGYUONZWQBDW-UHFFFAOYSA-N
Smiles Cn1nc(nc1c2sc(c(Br)c2Cl)c3ccc(cc3)C(F)(F)F)c4c(F)cccc4Cl
InChI
InChI=1S/C20H10BrCl2F4N3S/c1-30-19(28-18(29-30)13-11(22)3-2-4-12(13)24)17-15(23)14(21)16(31-17)9-5-7-10(8-6-9)20(25,26)27/h2-8H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H10BrCl2F4N3S
Molecular Weight 551.18
AlogP 8.33
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 58.95
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 31.0

Cross References

Resources Reference
ChEMBL CHEMBL2251742