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 ZTNZEKHLRRXQDG-UHFFFAOYSA-N
Smiles COc1c(F)c(F)cc(c1F)c2oc(COC3=C(Cl)C(=O)N(N=C3)C(C)(C)C)nn2
InChI
InChI=1S/C18H16ClF3N4O4/c1-18(2,3)26-17(27)12(19)10(6-23-26)29-7-11-24-25-16(30-11)8-5-9(20)14(22)15(28-4)13(8)21/h5-6H,7H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H16ClF3N4O4
Molecular Weight 444.79
AlogP 2.57
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 6.0
Polar Surface Area 90.05
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 30.0

Cross References

Resources Reference
ChEMBL CHEMBL2252399
PubChem 11201638