Molecule

ID:106719

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₂N₂Na₂O₇S₂
Molecular Mass
502.42802
Exact Mass
501.9881313
Charge
0
InChI
InChI=1S/C20H14N2O7S2.2Na/c23-17-9-8-13-10-14(30(24,25)26)11-18(31(27,28)29)19(13)20(17)22-21-16-7-3-5-12-4-1-2-6-15(12)16;;/h1-11,21H,(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2
InChIKey
TUAHFTHBSAWMRI-UHFFFAOYSA-L
Canonic Smiles
O=C1C=Cc2c(/C/1=N/Nc1cccc3c1cccc3)c(cc(c2)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
Isomeric Smiles
[Na+].[Na+].[O-]S(=O)(=O)c1cc(c2c(C=CC(=O)/C/2=N\Nc2cccc3ccccc23)c1)S(=O)(=O)[O-]
Calculated Properties
JChem
Acid pKa
-3.2107568
H Acceptors
9
H Donor
1
LogD (pH = 5.5)
-1.0800794
LogD (pH = 7.4)
-1.0803444
Log P
0.14681654
Molar Refractivity
113.3545
Polarizability
44.83266
Polar Surface Area
155.86
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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