Molecule

ID:79347

General Information
Structure
MolImage
Molecular Formula
C₆H₅ClNNaO₆S
Molecular Mass
277.61477
Exact Mass
276.94237985
Charge
0
InChI
InChI=1S/C6H4ClNO5S.Na.H2O/c7-5-2-1-4(14(11,12)13)3-6(5)8(9)10;;/h1-3H,(H,11,12,13);;1H2/q;+1;/p-1
InChIKey
ZNOWADCBQDTSTJ-UHFFFAOYSA-M
Canonic Smiles
[O-][N+](=O)c1cc(ccc1Cl)S(=O)(=O)[O-].O.[Na+]
Isomeric Smiles
S(=O)(=O)(c1cc(c(cc1)Cl)[N+](=O)[O-])[O-].[Na+].O
Calculated Properties
JChem
Acid pKa
-3.3710523
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
-0.67821723
LogD (pH = 7.4)
-0.6782174
Log P
1.6981814
Molar Refractivity
47.6883
Polarizability
18.931099
Polar Surface Area
103.02
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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