Molecule

ID:106023

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈N₄Na₂O₇S
Molecular Mass
398.25906
Exact Mass
397.99090818
Charge
0
InChI
InChI=1S/C12H8N4O6S.2Na.H2O/c13-23(21,22)8-3-1-2-5-9(8)7(16(19)20)4-6-10(5)15-12(18)11(17)14-6;;;/h1-4H,(H,14,17)(H,15,18)(H2,13,21,22);;;1H2/q;2*+1;/p-2
InChIKey
LQSCHRKYVVVUFA-UHFFFAOYSA-L
Canonic Smiles
[O-][N+](=O)c1cc2nc([O-])c(nc2c2c1c(ccc2)S(=O)(=O)N)[O-].O.[Na+].[Na+]
Isomeric Smiles
O.[Na+].[Na+].NS(=O)(=O)c1cccc2c3nc([O-])c([O-])nc3cc(c12)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
9.087993
H Acceptors
8
H Donor
1
LogD (pH = 5.5)
1.4162474
LogD (pH = 7.4)
1.4078938
Log P
1.4163545
Molar Refractivity
99.0726
Polarizability
31.46992
Polar Surface Area
177.88
Rotatable Bonds
2
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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