Molecule

ID:111031

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₄N₂Na₂O₇S₂
Molecular Mass
480.4225
Exact Mass
480.00378136
Charge
0
InChI
InChI=1S/C18H16N2O7S2.2Na/c1-10-7-11(2)17(16(8-10)29(25,26)27)20-19-14-9-15(28(22,23)24)12-5-3-4-6-13(12)18(14)21;;/h3-9,21H,1-2H3,(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2
InChIKey
RYXRZCFGAQURCC-UHFFFAOYSA-L
Canonic Smiles
Cc1cc(C)c(c(c1)S(=O)(=O)[O-])/N=N/c1cc(c2c(c1O)cccc2)S(=O)(=O)[O-].[Na+].[Na+]
Isomeric Smiles
[Na+].[Na+].Cc1cc(C)c(/N=N/c2cc(c3ccccc3c2O)S(=O)(=O)[O-])c(c1)S(=O)(=O)[O-]
Calculated Properties
JChem
Acid pKa
-2.4275918
H Acceptors
9
H Donor
1
LogD (pH = 5.5)
-0.29908818
LogD (pH = 7.4)
-0.2991734
Log P
0.34081966
Molar Refractivity
107.8921
Polarizability
42.261944
Polar Surface Area
159.35
Rotatable Bonds
4
Lipinski's Rule of Five
true
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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