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 DKLRKSZQSVUEJP-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1cccc(c1)N2C(C(Cl)C2=O)c3cc4ccccc4nc3Cl
InChI
InChI=1S/C18H11Cl2N3O3/c19-15-16(13-8-10-4-1-2-7-14(10)21-17(13)20)22(18(15)24)11-5-3-6-12(9-11)23(25)26/h1-9,15-16H

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H11Cl2N3O3
Molecular Weight 388.2
AlogP 4.21
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 3.0
Polar Surface Area 79.02
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 26.0

Cross References

Resources Reference
ChEMBL CHEMBL2282084
PubChem 76308999