MENADIONE SODIUM BISULPHITE

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Molecule Category Salt-form
UNII 6XF3C2HK77
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 XDPFHGWVCTXHDX-UHFFFAOYSA-M
Smiles [Na+].CC1(CC(=O)c2ccccc2C1=O)S(=O)(=O)[O-]
InChI
InChI=1S/C11H10O5S.Na/c1-11(17(14,15)16)6-9(12)7-4-2-3-5-8(7)10(11)13;/h2-5H,6H2,1H3,(H,14,15,16);/q;+1/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H9NaO5S
Molecular Weight 276.24
AlogP 0.96
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 96.89
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 17.0

Cross References

Resources Reference
ChEMBL CHEMBL2358118
FDA SRS 6XF3C2HK77
PubChem 23665888
SureChEMBL SCHEMBL435171
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