Molecule

ID:130651

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₃NaO₇S
Molecular Mass
313.21979
Exact Mass
312.99806489
Charge
0
InChI
InChI=1S/C8H9N3O7S.Na/c12-10(13)6-1-2-7(8(5-6)11(14)15)9-3-4-19(16,17)18;/h1-2,5,9H,3-4H2,(H,16,17,18);/q;+1/p-1
InChIKey
AXJWYGAWAZMPCM-UHFFFAOYSA-M
Canonic Smiles
[O-][N+](=O)c1cc(ccc1NCCS(=O)(=O)[O-])[N+](=O)[O-].[Na+]
Isomeric Smiles
c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])NCCS(=O)(=O)[O-].[Na+]
Calculated Properties
JChem
Acid pKa
-2.0269616
H Acceptors
8
H Donor
1
LogD (pH = 5.5)
-1.3801128
LogD (pH = 7.4)
-1.3801166
Log P
0.99628305
Molar Refractivity
64.4658
Polarizability
23.811035
Polar Surface Area
160.87
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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