N-((4'-BROMOBIPHENYL-4-YL)(METHYL)CARBAMOYL)-2,6-DIFLUOROBENZAMIDE

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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 DJHLZEJGIJJKQF-UHFFFAOYSA-N
Smiles CN(C(=O)NC(=O)c1c(F)cccc1F)c2ccc(cc2)c3ccc(Br)cc3
InChI
InChI=1S/C21H15BrF2N2O2/c1-26(21(28)25-20(27)19-17(23)3-2-4-18(19)24)16-11-7-14(8-12-16)13-5-9-15(22)10-6-13/h2-12H,1H3,(H,25,27,28)

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H15BrF2N2O2
Molecular Weight 445.26
AlogP 5.28
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 49.41
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 28.0

Cross References

Resources Reference
ChEMBL CHEMBL2287667
PubChem 15622587
SureChEMBL SCHEMBL9653358
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