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 LDJWVUPKEDDRRO-UHFFFAOYSA-N
Smiles Cc1cc(sc1c2nc(nn2C)c3c(F)cccc3Cl)c4ccc5OC(F)(F)Oc5c4
InChI
InChI=1S/C21H13ClF3N3O2S/c1-10-8-16(11-6-7-14-15(9-11)30-21(24,25)29-14)31-18(10)20-26-19(27-28(20)2)17-12(22)4-3-5-13(17)23/h3-9H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H13ClF3N3O2S
Molecular Weight 463.86
AlogP 8.26
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 3.0
Polar Surface Area 77.41
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 31.0

Cross References

Resources Reference
ChEMBL CHEMBL2251773
PubChem 76311896