Molecule

ID:109682

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉N₂NaO₅S
Molecular Mass
316.26503
Exact Mass
316.01298668
Charge
0
InChI
InChI=1S/C12H10N2O5S.Na/c15-9-3-6-11(12(16)7-9)14-13-8-1-4-10(5-2-8)20(17,18)19;/h1-7,15-16H,(H,17,18,19);/q;+1/p-1
InChIKey
COEZWFYORILMOM-UHFFFAOYSA-M
Canonic Smiles
Oc1ccc(c(c1)O)/N=N/c1ccc(cc1)S(=O)(=O)[O-].[Na+]
Isomeric Smiles
[Na+].Oc1ccc(/N=N/c2ccc(cc2)S(=O)(=O)[O-])c(O)c1
Calculated Properties
JChem
Acid pKa
-4.5616384
H Acceptors
7
H Donor
2
LogD (pH = 5.5)
0.5761284
LogD (pH = 7.4)
0.5465659
Log P
0.8871477
Molar Refractivity
73.8396
Polarizability
27.37537
Polar Surface Area
122.38
Rotatable Bonds
3
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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