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 NUXYGYIZTDLCFH-UHFFFAOYSA-N
Smiles Clc1ccc(cc1)N2SC(=NC2=O)c3ccccc3Cl
InChI
InChI=1S/C14H8Cl2N2OS/c15-9-5-7-10(8-6-9)18-14(19)17-13(20-18)11-3-1-2-4-12(11)16/h1-8H

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H8Cl2N2OS
Molecular Weight 323.2
AlogP 5.19
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 57.97
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 20.0

Cross References

Resources Reference
ChEMBL CHEMBL2288131
PubChem 13881080