Molecule

ID:104410

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₁N₂Na₃O₁₀S₃
Molecular Mass
604.47305
Exact Mass
603.92689041
Charge
0
InChI
InChI=1S/C20H14N2O10S3.3Na/c23-16-7-5-11-9-12(33(24,25)26)10-18(35(30,31)32)19(11)20(16)22-21-15-6-8-17(34(27,28)29)14-4-2-1-3-13(14)15;;;/h1-10,23H,(H,24,25,26)(H,27,28,29)(H,30,31,32);;;/q;3*+1/p-3
InChIKey
SWGJCIMEBVHMTA-UHFFFAOYSA-K
Canonic Smiles
Oc1ccc2c(c1/N=N/c1ccc(c3c1cccc3)S(=O)(=O)[O-])c(cc(c2)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]
Isomeric Smiles
[Na+].[Na+].[Na+].Oc1ccc2cc(cc(c2c1/N=N/c1c2ccccc2c(cc1)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-]
Calculated Properties
JChem
Acid pKa
-3.2935383
H Acceptors
12
H Donor
1
LogD (pH = 5.5)
-3.531944
LogD (pH = 7.4)
-3.5319664
Log P
-2.6002643
Molar Refractivity
123.7607
Polarizability
50.780315
Polar Surface Area
216.55
Rotatable Bonds
5
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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