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 PPXYLJHWPNVTCN-UHFFFAOYSA-N
Smiles Cn1nc(c(Cl)c1C(=O)Nc2nnc(s2)C(F)(F)C(F)F)C(C)(C)C
InChI
InChI=1S/C13H14ClF4N5OS/c1-12(2,3)7-5(14)6(23(4)22-7)8(24)19-11-21-20-10(25-11)13(17,18)9(15)16/h9H,1-4H3,(H,19,21,24)

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H14ClF4N5OS
Molecular Weight 399.79
AlogP 3.87
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 100.94
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 25.0

Cross References

Resources Reference
ChEMBL CHEMBL2272879
PubChem 76330721