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 DZGIMAFHIALSRG-UHFFFAOYSA-N
Smiles COc1ccc(cc1)[n+]2noc([O-])c2Cn3c(nc4ccccc34)c5ccc(Cl)cc5Cl
InChI
InChI=1S/C23H16Cl2N4O3/c1-31-16-9-7-15(8-10-16)29-21(23(30)32-27-29)13-28-20-5-3-2-4-19(20)26-22(28)17-11-6-14(24)12-18(17)25/h2-12H,13H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H16Cl2N4O3
Molecular Weight 467.3
AlogP 6.05
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 5.0
Polar Surface Area 80.02
Molecular species ACID
Aromatic Rings 5.0
Heavy Atoms 32.0

Cross References

Resources Reference
ChEMBL CHEMBL2297400
PubChem 76313218