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 OFRUCBDQJJTGLB-UHFFFAOYSA-N
Smiles Fc1cccc(F)c1C2=NC(=O)N(S2)c3cc(Cl)c(F)c(Cl)c3F
InChI
InChI=1S/C14H4Cl2F4N2OS/c15-5-4-8(12(20)10(16)11(5)19)22-14(23)21-13(24-22)9-6(17)2-1-3-7(9)18/h1-4H

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H4Cl2F4N2OS
Molecular Weight 395.16
AlogP 6.01
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 57.97
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 24.0

Cross References

Resources Reference
ChEMBL CHEMBL2288116
PubChem 13648856