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 ZZSANSHGUMIUCE-UHFFFAOYSA-N
Smiles Cc1ccc(cc1)c2sc(cc2Br)c3nc(nn3C)c4c(F)cccc4Cl
InChI
InChI=1S/C20H14BrClFN3S/c1-11-6-8-12(9-7-11)18-13(21)10-16(27-18)20-24-19(25-26(20)2)17-14(22)4-3-5-15(17)23/h3-10H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H14BrClFN3S
Molecular Weight 462.77
AlogP 7.21
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 58.95
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 27.0

Cross References

Resources Reference
ChEMBL CHEMBL2251765
PubChem 76308253