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 HMFULPSFWGYWCE-UHFFFAOYSA-N
Smiles Fc1cccc(F)c1C2=NC(CO2)c3ccc(OCC(F)(F)F)cc3
InChI
InChI=1S/C17H12F5NO2/c18-12-2-1-3-13(19)15(12)16-23-14(8-24-16)10-4-6-11(7-5-10)25-9-17(20,21)22/h1-7,14H,8-9H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H12F5NO2
Molecular Weight 357.27
AlogP 4.78
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 30.82
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 25.0

Cross References

Resources Reference
ChEMBL CHEMBL2271571
PubChem 76326943