Molecule

ID:102256

General Information
Structure
MolImage
Molecular Formula
C₂₆H₁₈N₂Na₂O₆S₂
Molecular Mass
564.54046
Exact Mass
564.04016687
Charge
0
InChI
InChI=1S/C26H20N2O6S2.2Na/c1-15-25(35(29,30)31)21(17-9-5-3-6-10-17)19-13-14-20-22(18-11-7-4-8-12-18)26(36(32,33)34)16(2)28-24(20)23(19)27-15;;/h3-14H,1-2H3,(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2
InChIKey
RNGKZLRAVYPLJC-UHFFFAOYSA-L
Canonic Smiles
Cc1nc2c3nc(C)c(c(c3ccc2c(c1S(=O)(=O)[O-])c1ccccc1)c1ccccc1)S(=O)(=O)[O-].[Na+].[Na+]
Isomeric Smiles
[Na+].[Na+].Cc1nc2c3nc(C)c(c(c4ccccc4)c3ccc2c(c2ccccc2)c1S(=O)(=O)[O-])S(=O)(=O)[O-]
Calculated Properties
JChem
Acid pKa
-4.159464
H Acceptors
8
H Donor
0
LogD (pH = 5.5)
-0.61104506
LogD (pH = 7.4)
-0.5461815
Log P
-1.4967974
Molar Refractivity
132.3576
Polarizability
57.98328
Polar Surface Area
140.18
Rotatable Bonds
4
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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