Molecule

ID:102529

General Information
Structure
MolImage
Molecular Formula
C₆H₃K₂NO₇S
Molecular Mass
311.35212
Exact Mass
310.8904358
Charge
0
InChI
InChI=1S/C6H5NO7S.2K/c8-5-2-1-4(7(9)10)3-6(5)14-15(11,12)13;;/h1-3,8H,(H,11,12,13);;/q;2*+1/p-2
InChIKey
CKWWBDCAYRJAJB-UHFFFAOYSA-L
Canonic Smiles
[O-]c1ccc(cc1OS(=O)(=O)[O-])[N+](=O)[O-].[K+].[K+]
Isomeric Smiles
[K+].[K+].[O-]c1c(OS(=O)(=O)[O-])cc(cc1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
-3.001355
H Acceptors
6
H Donor
0
LogD (pH = 5.5)
-0.8978543
LogD (pH = 7.4)
-1.0446646
Log P
1.480786
Molar Refractivity
56.7649
Polarizability
18.150858
Polar Surface Area
135.31
Rotatable Bonds
3
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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