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 HQHMVHDDRNFSHN-UHFFFAOYSA-N
Smiles Cc1cc(Oc2ncc(cc2Cl)C(F)(F)F)sc1c3nc(nn3C)c4c(F)cccc4Cl
InChI
InChI=1S/C20H12Cl2F4N4OS/c1-9-6-14(31-19-12(22)7-10(8-27-19)20(24,25)26)32-16(9)18-28-17(29-30(18)2)15-11(21)4-3-5-13(15)23/h3-8H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H12Cl2F4N4OS
Molecular Weight 503.3
AlogP 7.33
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 5.0
Polar Surface Area 81.07
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 32.0

Cross References

Resources Reference
ChEMBL CHEMBL2251220
PubChem 76322790