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 ZCSRSISPNAOKDA-UHFFFAOYSA-N
Smiles CC1=NN(C(=O)N1C(F)F)c2cc(N3C(=O)C4=C(CCCC4)C3=O)c(Br)cc2F
InChI
InChI=1S/C18H14BrF3N4O3/c1-8-23-26(18(29)24(8)17(21)22)14-7-13(11(19)6-12(14)20)25-15(27)9-4-2-3-5-10(9)16(25)28/h6-7,17H,2-5H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H14BrF3N4O3
Molecular Weight 471.23
AlogP 3.97
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 3.0
Polar Surface Area 73.29
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 29.0

Cross References

Resources Reference
ChEMBL CHEMBL2252790
PubChem 24814230