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 QIGSUEDUYJVJOT-UHFFFAOYSA-N
Smiles Cc1c(csc1c2nc(nn2C)c3c(F)cccc3Cl)c4ccc(OC(=C(Cl)Cl)F)cc4
InChI
InChI=1S/C22H14Cl3F2N3OS/c1-11-14(12-6-8-13(9-7-12)31-20(27)19(24)25)10-32-18(11)22-28-21(29-30(22)2)17-15(23)4-3-5-16(17)26/h3-10H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H14Cl3F2N3OS
Molecular Weight 512.79
AlogP 7.71
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 CHEMBL2251738
PubChem 22065165
SureChEMBL SCHEMBL5726437