Molecule

ID:110672

General Information
Structure
Molecular Formula
C₂₂H₁₄N₄Na₂O₇S₂
Molecular Mass
556.4787
Exact Mass
556.00992937
Charge
0
InChI
InChI=1S/C22H16N4O7S2.2Na/c27-19-11-6-14-12-18(34(28,29)30)13-20(35(31,32)33)21(14)22(19)26-25-17-9-7-16(8-10-17)24-23-15-4-2-1-3-5-15;;/h1-13,27H,(H,28,29,30)(H,31,32,33);;/q;2*+1/p-2/b24-23?,26-25+;;
InChIKey
PEAGNRWWSMMRPZ-KSNWXAPKSA-L
Canonic Smiles
Oc1ccc2c(c1/N=N/c1ccc(cc1)N=Nc1ccccc1)c(cc(c2)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
Isomeric Smiles
[Na+].[Na+].Oc1ccc2cc(cc(c2c1/N=N/c1ccc(cc1)/N=N/c1ccccc1)S(=O)(=O)[O-])S(=O)(=O)[O-]
Calculated Properties
JChem
LogD (pH = 7.4)
1.08
LogD (pH = 5.5)
1.08
Log P
1.87
Rotatable Bonds
6
H Donor
1
H Acceptors
11
Lipinski's Rule of Five
false
Acid pKa
-3.03
Polar Surface Area
184.07
Polarizability
49.66
Molar Refractivity
132.13
LOG S
-5.85
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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