Molecule

ID:112026

General Information
Structure
MolImage
Molecular Formula
C₆H₃N₂NaO₇S
Molecular Mass
270.15199
Exact Mass
269.95586573
Charge
0
InChI
InChI=1S/C6H4N2O7S.Na/c9-7(10)4-1-2-6(16(13,14)15)5(3-4)8(11)12;/h1-3H,(H,13,14,15);/q;+1/p-1
InChIKey
GSBYVRKLPCSLNV-UHFFFAOYSA-M
Canonic Smiles
[O-][N+](=O)c1cc(ccc1S(=O)(=O)[O-])[N+](=O)[O-].[Na+]
Isomeric Smiles
[Na+].[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])S(=O)(=O)[O-]
Calculated Properties
JChem
LogD (pH = 7.4)
-1.34
LogD (pH = 5.5)
-1.34
Log P
1.03
Rotatable Bonds
3
H Donor
0
H Acceptors
7
Lipinski's Rule of Five
true
Acid pKa
-3.26
Polar Surface Area
143.48
Polarizability
18.63
Molar Refractivity
48.20
LOG S
-2.57
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
References
Bioactivity
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