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 ZOBZEPZQFJLUAY-UHFFFAOYSA-N
Smiles Fc1ccc2nc(Nn3c(nnc3c4cccnc4)c5ccc(Cl)cc5)sc2c1
InChI
InChI=1S/C20H12ClFN6S/c21-14-5-3-12(4-6-14)18-25-26-19(13-2-1-9-23-11-13)28(18)27-20-24-16-8-7-15(22)10-17(16)29-20/h1-11H,(H,24,27)

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H12ClFN6S
Molecular Weight 422.87
AlogP 5.19
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 96.76
Molecular species NEUTRAL
Aromatic Rings 5.0
Heavy Atoms 29.0

Cross References

Resources Reference
ChEMBL CHEMBL2282281
PubChem 71597845