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 VHAJLZAAYUHCJC-UHFFFAOYSA-N
Smiles Cc1cc(sc1c2nc(nn2C)c3c(F)cccc3Cl)c4ccc(F)c(F)c4
InChI
InChI=1S/C20H13ClF3N3S/c1-10-8-16(11-6-7-13(22)15(24)9-11)28-18(10)20-25-19(26-27(20)2)17-12(21)4-3-5-14(17)23/h3-9H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H13ClF3N3S
Molecular Weight 419.85
AlogP 6.87
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 28.0

Cross References

Resources Reference
ChEMBL CHEMBL2251912
PubChem 76333604