1-METHYL-3-(1,2,4-THIADIAZOL-5-YL)PYRIDINIUM IODIDE

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Molecule Category Salt-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 ZDUJFDMRRPGWTJ-UHFFFAOYSA-M
Smiles [I-].C[n+]1cccc(c1)c2ncns2
InChI
InChI=1S/C8H8N3S.HI/c1-11-4-2-3-7(5-11)8-9-6-10-12-8;/h2-6H,1H3;1H/q+1;/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H8IN3S
Molecular Weight 305.14
AlogP 1.69
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 57.9
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 12.0

Cross References

Resources Reference
ChEMBL CHEMBL2272954
PubChem 76319852
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