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 AGICBTLERDVQCT-UHFFFAOYSA-N
Smiles Fc1cc(cc(Cl)c1Oc2ccc3nnn(CC#C)c3c2)C(F)(F)F
InChI
InChI=1S/C16H8ClF4N3O/c1-2-5-24-14-8-10(3-4-13(14)22-23-24)25-15-11(17)6-9(7-12(15)18)16(19,20)21/h1,3-4,6-8H,5H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H8ClF4N3O
Molecular Weight 369.7
AlogP 6.21
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 39.94
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 25.0

Cross References

Resources Reference
ChEMBL CHEMBL2287026
PubChem 76334601