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 GODOUJWZWLUNRT-UHFFFAOYSA-N
Smiles CC1=NN(C(=O)N1C(F)F)c2cc(ccc2Cl)N3C(=O)C4CCCCC4C3=O
InChI
InChI=1S/C18H17ClF2N4O3/c1-9-22-25(18(28)23(9)17(20)21)14-8-10(6-7-13(14)19)24-15(26)11-4-2-3-5-12(11)16(24)27/h6-8,11-12,17H,2-5H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H17ClF2N4O3
Molecular Weight 410.8
AlogP 3.31
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 28.0

Cross References

Resources Reference
ChEMBL CHEMBL2252797
PubChem 24814377