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 IQHZDDWNKYHVMU-UHFFFAOYSA-N
Smiles CCSc1c(NC(OC)C(Cl)(Cl)Cl)n(nc1C#N)c2c(Cl)cc(cc2Cl)C(F)(F)F
InChI
InChI=1S/C16H12Cl5F3N4OS/c1-3-30-12-10(6-25)27-28(13(12)26-14(29-2)15(19,20)21)11-8(17)4-7(5-9(11)18)16(22,23)24/h4-5,14,26H,3H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H12Cl5F3N4OS
Molecular Weight 542.62
AlogP 7.13
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 88.17
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 30.0

Cross References

Resources Reference
ChEMBL CHEMBL2228936
PubChem 46910269