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 FAPZWXLSPXMLJB-XCVCLJGOSA-N
Smiles Fc1ccc(cc1)C(=O)\C=C\c2ccc(Br)cc2
InChI
InChI=1S/C15H10BrFO/c16-13-6-1-11(2-7-13)3-10-15(18)12-4-8-14(17)9-5-12/h1-10H/b10-3+

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H10BrFO
Molecular Weight 305.14
AlogP 4.66
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 17.07
Heavy Atoms 18.0

Cross References

Resources Reference
ChEMBL CHEMBL2272216
PubChem 5286093
ZINC ZINC04458685