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 VFTDIBRMMZUIIK-UHFFFAOYSA-N
Smiles Cc1cc(sc1c2nc(nn2C)c3c(F)cccc3Cl)C4CCC(CC4)OC(F)(F)C(F)Cl
InChI
InChI=1S/C22H21Cl2F4N3OS/c1-11-10-16(12-6-8-13(9-7-12)32-22(27,28)21(24)26)33-18(11)20-29-19(30-31(20)2)17-14(23)4-3-5-15(17)25/h3-5,10,12-13,21H,6-9H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H21Cl2F4N3OS
Molecular Weight 522.39
AlogP 7.89
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 68.18
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 33.0

Cross References

Resources Reference
ChEMBL CHEMBL2251752
PubChem 76329957