Molecule

ID:103696

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₆N₄Na₂O₉S₂
Molecular Mass
566.47198
Exact Mass
566.01540867
Charge
0
InChI
InChI=1S/C20H18N4O9S2.2Na/c1-10(25)21-13-3-5-14(6-4-13)23-24-19-17(35(31,32)33)8-12-7-15(34(28,29)30)9-16(22-11(2)26)18(12)20(19)27;;/h3-9,27H,1-2H3,(H,21,25)(H,22,26)(H,28,29,30)(H,31,32,33);;/q;2*+1/p-2
InChIKey
HRMOLDWRTCFZRP-UHFFFAOYSA-L
Canonic Smiles
CC(=O)Nc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)[O-])/N=N/c1ccc(cc1)NC(=O)C)S(=O)(=O)[O-].[Na+].[Na+]
Isomeric Smiles
[Na+].[Na+].CC(=O)Nc1ccc(cc1)/N=N/c1c(cc2cc(cc(NC(=O)C)c2c1O)S(=O)(=O)[O-])S(=O)(=O)[O-]
Calculated Properties
JChem
Acid pKa
-2.9165301
H Acceptors
11
H Donor
3
LogD (pH = 5.5)
-2.8505104
LogD (pH = 7.4)
-2.850634
Log P
-2.1685963
Molar Refractivity
127.5357
Polarizability
48.620598
Polar Surface Area
217.55
Rotatable Bonds
6
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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