DIPYRONE SODIUM

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Synonyms
Molecule Category Salt-form
UNII VSU62Z74ON
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 DJGAAPFSPWAYTJ-UHFFFAOYSA-M
Smiles [Na+].CN(CS(=O)(=O)[O-])C1=C(C)N(C)N(C1=O)c2ccccc2
InChI
InChI=1S/C13H17N3O4S.Na/c1-10-12(14(2)9-21(18,19)20)13(17)16(15(10)3)11-7-5-4-6-8-11;/h4-8H,9H2,1-3H3,(H,18,19,20);/q;+1/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H16N3NaO4S
Molecular Weight 333.34
AlogP 0.38
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 89.54
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 21.0

Cross References

Resources Reference
ChEMBL CHEMBL487894
FDA SRS VSU62Z74ON
PubChem 522325
SureChEMBL SCHEMBL24996
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