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 VRHDZNYIJZUDFB-UHFFFAOYSA-N
Smiles FC(F)(F)Oc1ccc(cc1)N2OC(=NC2=O)c3ccccc3Cl
InChI
InChI=1S/C15H8ClF3N2O3/c16-12-4-2-1-3-11(12)13-20-14(22)21(24-13)9-5-7-10(8-6-9)23-15(17,18)19/h1-8H

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H8ClF3N2O3
Molecular Weight 356.68
AlogP 5.9
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 4.0
Polar Surface Area 51.13
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 24.0

Cross References

Resources Reference
ChEMBL CHEMBL2288107
PubChem 76323855