Molecule

ID:92402

General Information
Structure
MolImage
Molecular Formula
C₁₀H₄N₂NaO₈S-
Molecular Mass
335.20213
Exact Mass
334.95860538
Charge
-1
InChI
InChI=1S/C10H6N2O8S.Na/c13-10-7-3-5(21(18,19)20)1-2-6(7)8(11(14)15)4-9(10)12(16)17;/h1-4,13H,(H,18,19,20);/q;+1/p-2
InChIKey
CGXSFOUXEQBDCJ-UHFFFAOYSA-L
Canonic Smiles
[O-][N+](=O)c1cc([N+](=O)[O-])c2c(c1[O-])cc(cc2)S(=O)(=O)[O-].[Na+]
Isomeric Smiles
[O-]c1c(cc(c2c1cc(cc2)S(=O)(=O)[O-])[N+](=O)[O-])[N+](=O)[O-].[Na+]
Calculated Properties
JChem
Acid pKa
-2.865431
H Acceptors
8
H Donor
0
LogD (pH = 5.5)
-2.2185657
LogD (pH = 7.4)
-2.552657
Log P
1.7200323
Molar Refractivity
79.1896
Polarizability
26.675308
Polar Surface Area
171.9
Rotatable Bonds
3
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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