3-(3-METHYL-1,2,4-OXADIAZOL-5-YL)PYRIDINIUM METHIODIDE

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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 CQBJCBAWUJPBBQ-UHFFFAOYSA-M
Smiles [I-].Cc1noc(n1)c2ccc[n+](C)c2
InChI
InChI=1S/C9H10N3O.HI/c1-7-10-9(13-11-7)8-4-3-5-12(2)6-8;/h3-6H,1-2H3;1H/q+1;/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H10IN3O
Molecular Weight 303.1
AlogP 1.09
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 42.8
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 13.0

Cross References

Resources Reference
ChEMBL CHEMBL2272953
PubChem 76319850
CONTENTS