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 ZQMRUOLNPQGIHY-UHFFFAOYSA-N
Smiles ClCC(=O)Nc1nncs1
InChI
InChI=1S/C4H4ClN3OS/c5-1-3(9)7-4-8-6-2-10-4/h2H,1H2,(H,7,8,9)

Physicochemical Descriptors

Property Name Value
Molecular Formula C4H4ClN3OS
Molecular Weight 177.61
AlogP -0.04
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 83.12
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 10.0

Cross References

Resources Reference
ChEMBL CHEMBL2295979
PubChem 326469
SureChEMBL SCHEMBL1970389
ZINC ZINC01869581