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 CTHWWZOUKOEZSB-UHFFFAOYSA-N
Smiles NC1=C(C#N)C(c2ccc(cc2)[N+](=O)[O-])c3c(O1)n(nc3C(F)(F)F)c4ccc(F)cc4
InChI
InChI=1S/C20H11F4N5O3/c21-11-3-7-12(8-4-11)28-19-16(17(27-28)20(22,23)24)15(14(9-25)18(26)32-19)10-1-5-13(6-2-10)29(30)31/h1-8,15H,26H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H11F4N5O3
Molecular Weight 445.33
AlogP 4.68
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 122.67
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 32.0

Cross References

Resources Reference
ChEMBL CHEMBL2298279
PubChem 76309605