MONOSULTAP

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Molecule Category Free-form
UNII 70K43Z575E
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 MBNMHBAJUNHZRE-UHFFFAOYSA-M
Smiles [Na+].CN(C)C(CSS(=O)(=O)O)CSS(=O)(=O)[O-]
InChI
InChI=1S/C5H13NO6S4.Na/c1-6(2)5(3-13-15(7,8)9)4-14-16(10,11)12;/h5H,3-4H2,1-2H3,(H,7,8,9)(H,10,11,12);/q;+1/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H12NNaO6S4
Molecular Weight 333.4
AlogP 0.34
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 179.33
Molecular species ACID
Aromatic Rings 0.0
Heavy Atoms 16.0

Cross References

Resources Reference
ChEMBL CHEMBL2270933
FDA SRS 70K43Z575E
PubChem 23666830
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