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 RDOBBKZBDJJXLL-UHFFFAOYSA-N
Smiles [O-]c1[o+]nn(c2ccc(Cl)cc2)c1c3nn4cc(nc4s3)C5=Cc6cc(Br)ccc6OC5=O
InChI
InChI=1S/C21H9BrClN5O4S/c22-11-1-6-16-10(7-11)8-14(19(29)31-16)15-9-27-21(24-15)33-18(25-27)17-20(30)32-26-28(17)13-4-2-12(23)3-5-13/h1-9H

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H9BrClN5O4S
Molecular Weight 542.75
AlogP 4.99
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 3.0
Polar Surface Area 136.91
Molecular species NEUTRAL
Aromatic Rings 5.0
Heavy Atoms 33.0

Cross References

Resources Reference
ChEMBL CHEMBL2297928
PubChem 76309574