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 RFAQANFNGHNOND-UHFFFAOYSA-N
Smiles Fc1ccc(cc1Br)C2=NOCc3ccccc23
InChI
InChI=1S/C14H9BrFNO/c15-12-7-9(5-6-13(12)16)14-11-4-2-1-3-10(11)8-18-17-14/h1-7H,8H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H9BrFNO
Molecular Weight 306.13
AlogP 4.05
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 21.59
Heavy Atoms 18.0

Cross References

Resources Reference
ChEMBL CHEMBL2272555
PubChem 76316091