Molecule

ID:92138

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀N₅NaO₆S
Molecular Mass
327.24967
Exact Mass
327.02494835
Charge
0
InChI
InChI=1S/C8H9N5O5S.Na.H2O/c9-12-11-6-1-2-7(8(5-6)13(14)15)10-3-4-19(16,17)18;;/h1-2,5,10H,3-4H2,(H,16,17,18);;1H2/q;+1;/p-1
InChIKey
YZCJQDOFHQDBJW-UHFFFAOYSA-M
Canonic Smiles
[N-]=[N+]=Nc1ccc(c(c1)[N+](=O)[O-])NCCS(=O)(=O)[O-].O.[Na+]
Isomeric Smiles
[N+](=O)(c1c(ccc(c1)N=[N+]=[N-])NCCS(=O)(=O)[O-])[O-].[Na+].O
Calculated Properties
JChem
Acid pKa
-1.9404256
H Acceptors
8
H Donor
1
LogD (pH = 5.5)
-1.0032138
LogD (pH = 7.4)
-1.0136297
Log P
-0.3331168
Molar Refractivity
67.4287
Polarizability
24.09987
Polar Surface Area
144.48
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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