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 VWLYOCQFDZOKKL-UHFFFAOYSA-N
Smiles CC1(C)C(C=C(Cl)Cl)C1c2oc(nn2)c3cc(F)c(Cl)cc3Cl
InChI
InChI=1S/C15H11Cl4FN2O/c1-15(2)7(4-11(18)19)12(15)14-22-21-13(23-14)6-3-10(20)9(17)5-8(6)16/h3-5,7,12H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H11Cl4FN2O
Molecular Weight 396.07
AlogP 5.2
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 38.92
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 23.0

Cross References

Resources Reference
ChEMBL CHEMBL2270333
PubChem 11795021