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 KXZZOTZTVKNMNJ-UHFFFAOYSA-N
Smiles CCOc1ccc(cc1)c2sc(c(Cl)c2Br)c3nc(nn3C)c4c(F)cccc4Cl
InChI
InChI=1S/C21H15BrCl2FN3OS/c1-3-29-12-9-7-11(8-10-12)18-16(22)17(24)19(30-18)21-26-20(27-28(21)2)15-13(23)5-4-6-14(15)25/h4-10H,3H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H15BrCl2FN3OS
Molecular Weight 527.24
AlogP 7.72
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 30.0

Cross References

Resources Reference
ChEMBL CHEMBL2251743
PubChem 22065119
SureChEMBL SCHEMBL5726653