Molecule

ID:103202

General Information
Structure
MolImage
Molecular Formula
C₁₆H₈N₂Na₂O₆S₄
Molecular Mass
498.48406
Exact Mass
497.90605855
Charge
0
InChI
InChI=1S/C16H10N2O6S4.2Na/c19-27(20,21)15-7-13(17-9-25)5-3-11(15)1-2-12-4-6-14(18-10-26)8-16(12)28(22,23)24;;/h1-8H,(H,19,20,21)(H,22,23,24);;/q;2*+1/p-2
InChIKey
GEPAYBXVXXBSKP-UHFFFAOYSA-L
Canonic Smiles
S=C=Nc1ccc(c(c1)S(=O)(=O)[O-])/C=C/c1ccc(cc1S(=O)(=O)[O-])N=C=S.[Na+].[Na+]
Isomeric Smiles
[Na+].[Na+].[O-]S(=O)(=O)c1cc(ccc1/C=C/c1ccc(cc1S(=O)(=O)[O-])N=C=S)N=C=S
Calculated Properties
JChem
Acid pKa
-3.2065167
H Acceptors
8
H Donor
0
LogD (pH = 5.5)
-0.033479445
LogD (pH = 7.4)
-0.034237184
Log P
4.3289485
Molar Refractivity
114.6402
Polarizability
43.931026
Polar Surface Area
139.12
Rotatable Bonds
6
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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