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 NAWKRKJHASTCJK-UHFFFAOYSA-N
Smiles Cc1cc(N2SC(=NC2=O)c3c(F)cccc3F)c(C)cc1OC(F)(F)F
InChI
InChI=1S/C17H11F5N2O2S/c1-8-7-13(26-17(20,21)22)9(2)6-12(8)24-16(25)23-15(27-24)14-10(18)4-3-5-11(14)19/h3-7H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H11F5N2O2S
Molecular Weight 402.34
AlogP 7.37
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 4.0
Polar Surface Area 67.2
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 27.0

Cross References

Resources Reference
ChEMBL CHEMBL2288127
PubChem 76312970