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 ZBOFVADVGMDUJF-UHFFFAOYSA-N
Smiles Clc1ccc2SCC(=O)N(C3CCCCC3)c2c1
InChI
InChI=1S/C14H16ClNOS/c15-10-6-7-13-12(8-10)16(14(17)9-18-13)11-4-2-1-3-5-11/h6-8,11H,1-5,9H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H16ClNOS
Molecular Weight 281.8
AlogP 3.91
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 45.61
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 18.0

Cross References

Resources Reference
ChEMBL CHEMBL2234298
PubChem 76329602