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 HZJOLMOHMOEZDJ-UHFFFAOYSA-N
Smiles CC1=NN(C(=O)N1C(F)F)c2cc(N3C(=O)C4CCCCC4C3=O)c(Cl)cc2Cl
InChI
InChI=1S/C18H16Cl2F2N4O3/c1-8-23-26(18(29)24(8)17(21)22)14-7-13(11(19)6-12(14)20)25-15(27)9-4-2-3-5-10(9)16(25)28/h6-7,9-10,17H,2-5H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H16Cl2F2N4O3
Molecular Weight 445.25
AlogP 3.97
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 3.0
Polar Surface Area 73.29
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 29.0

Cross References

Resources Reference
ChEMBL CHEMBL2252795
PubChem 24814375