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 HTYHKZLZWMMLMS-UHFFFAOYSA-N
Smiles Cn1nc(nc1c2ccc(s2)c3ccc(cc3Cl)C(C)(F)F)c4c(F)cccc4F
InChI
InChI=1S/C21H14ClF4N3S/c1-21(25,26)11-6-7-12(13(22)10-11)16-8-9-17(30-16)20-27-19(28-29(20)2)18-14(23)4-3-5-15(18)24/h3-10H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H14ClF4N3S
Molecular Weight 451.87
AlogP 6.57
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 58.95
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 30.0

Cross References

Resources Reference
ChEMBL CHEMBL2251891
PubChem 76326356