Molecule

ID:107261

General Information
Structure
Molecular Formula
C₁₆H₁₀N₂Na₂O₈S₂
Molecular Mass
468.36874
Exact Mass
467.96739585
Charge
0
InChI
InChI=1S/C16H12N2O8S2.2Na/c19-12-8-11(27(21,22)23)6-9-7-13(28(24,25)26)15(16(20)14(9)12)18-17-10-4-2-1-3-5-10;;/h1-8,19-20H,(H,21,22,23)(H,24,25,26);;/q;2*+1/p-2
InChIKey
GXEAXHYQKZAJGB-UHFFFAOYSA-L
Canonic Smiles
Oc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)[O-])N=Nc1ccccc1)S(=O)(=O)[O-].[Na+].[Na+]
Isomeric Smiles
[Na+].[Na+].Oc1cc(cc2c1c(O)c(/N=N/c1ccccc1)c(c2)S(=O)(=O)[O-])S(=O)(=O)[O-]
Calculated Properties
JChem
LogD (pH = 7.4)
-2.12
LogD (pH = 5.5)
-1.64
Log P
-1.04
Rotatable Bonds
4
H Donor
2
H Acceptors
10
Lipinski's Rule of Five
true
Acid pKa
-3.06
Polar Surface Area
179.58
Polarizability
38.66
Molar Refractivity
99.79
LOG S
-3.68
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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