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 BKLZUUGBYCLFCH-UHFFFAOYSA-N
Smiles Cc1c(sc(Br)c1c2ccc(OC(F)(F)F)cc2)c3nc(nn3C)c4c(F)cccc4Cl
InChI
InChI=1S/C21H13BrClF4N3OS/c1-10-15(11-6-8-12(9-7-11)31-21(25,26)27)18(22)32-17(10)20-28-19(29-30(20)2)16-13(23)4-3-5-14(16)24/h3-9H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H13BrClF4N3OS
Molecular Weight 546.76
AlogP 8.86
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 32.0

Cross References

Resources Reference
ChEMBL CHEMBL2251649
PubChem 76319118