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 FIZXXAQELBTKGH-SJIPCVTESA-N
Smiles Cc1cc(ccc1N2C(=O)c3ccc(Cl)cc3C2=O)\N=C\4/C(=O)N(CC#C)c5ccc(OC(F)(F)F)cc45
InChI
InChI=1S/C27H15ClF3N3O4/c1-3-10-33-22-9-6-17(38-27(29,30)31)13-20(22)23(26(33)37)32-16-5-8-21(14(2)11-16)34-24(35)18-7-4-15(28)12-19(18)25(34)36/h1,4-9,11-13H,10H2,2H3/b32-23-

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H15ClF3N3O4
Molecular Weight 537.87
AlogP 7.79
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 5.0
Polar Surface Area 79.28
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 38.0

Cross References

Resources Reference
ChEMBL CHEMBL2283067