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 GWRFLBBBWLXCFX-UHFFFAOYSA-N
Smiles Cc1c(csc1c2nc(nn2C)c3c(F)cccc3Cl)c4ccc(OC(F)(F)F)cc4
InChI
InChI=1S/C21H14ClF4N3OS/c1-11-14(12-6-8-13(9-7-12)30-21(24,25)26)10-31-18(11)20-27-19(28-29(20)2)17-15(22)4-3-5-16(17)23/h3-10H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H14ClF4N3OS
Molecular Weight 467.87
AlogP 8.29
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 31.0

Cross References

Resources Reference
ChEMBL CHEMBL2251757
PubChem 22065214
SureChEMBL SCHEMBL5727153