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 SEUKVQCCSDXXKK-UHFFFAOYSA-N
Smiles Cn1nc(nc1c2cc(Br)c(s2)c3cccc(c3)C(F)(F)F)c4c(F)cccc4Cl
InChI
InChI=1S/C20H11BrClF4N3S/c1-29-19(27-18(28-29)16-13(22)6-3-7-14(16)23)15-9-12(21)17(30-15)10-4-2-5-11(8-10)20(24,25)26/h2-9H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H11BrClF4N3S
Molecular Weight 516.74
AlogP 7.66
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 30.0

Cross References

Resources Reference
ChEMBL CHEMBL2251762
PubChem 76322787