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 RGBYGVGGUAACNL-UHFFFAOYSA-N
Smiles Clc1ccc2OCCC3CC(=O)N(N=C3c2c1)c4ccccc4
InChI
InChI=1S/C18H15ClN2O2/c19-13-6-7-16-15(11-13)18-12(8-9-23-16)10-17(22)21(20-18)14-4-2-1-3-5-14/h1-7,11-12H,8-10H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H15ClN2O2
Molecular Weight 326.78
AlogP 3.53
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 41.9
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 23.0

Cross References

Resources Reference
ChEMBL CHEMBL2236566
PubChem 76311704