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 JMPOYQQOXSGUHJ-UHFFFAOYSA-N
Smiles Cc1cc(sc1c2nc(nn2C)c3c(F)cccc3Cl)c4ccc5COCc5c4
InChI
InChI=1S/C22H17ClFN3OS/c1-12-8-18(13-6-7-14-10-28-11-15(14)9-13)29-20(12)22-25-21(26-27(22)2)19-16(23)4-3-5-17(19)24/h3-9H,10-11H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H17ClFN3OS
Molecular Weight 425.91
AlogP 6.02
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 68.18
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 29.0

Cross References

Resources Reference
ChEMBL CHEMBL2251886
PubChem 76315454