Molecule

ID:86110

General Information
Structure
MolImage
Molecular Formula
C₇H₄Na₂O₇S₂
Molecular Mass
310.212
Exact Mass
309.91938303
Charge
0
InChI
InChI=1S/C7H6O7S2.2Na/c8-4-5-3-6(15(9,10)11)1-2-7(5)16(12,13)14;;/h1-4H,(H,9,10,11)(H,12,13,14);;/q;2*+1/p-2
InChIKey
IIHZTHLKMBVIGX-UHFFFAOYSA-L
Canonic Smiles
O=Cc1cc(ccc1S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
Isomeric Smiles
O=Cc1c(ccc(c1)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
Calculated Properties
JChem
Acid pKa
-3.352054
H Acceptors
7
H Donor
0
LogD (pH = 5.5)
-4.705235
LogD (pH = 7.4)
-4.705236
Log P
0.047561593
Molar Refractivity
51.6436
Polarizability
21.564892
Polar Surface Area
131.47
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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