Molecule

ID:94338

General Information
Structure
MolImage
Molecular Formula
C₂CaF₆O₆S₂
Molecular Mass
338.2162192
Exact Mass
337.86664002
Charge
0
InChI
InChI=1S/2CHF3O3S.Ca/c2*2-1(3,4)8(5,6)7;/h2*(H,5,6,7);/q;;+2/p-2
InChIKey
PUQLFUHLKNBKQQ-UHFFFAOYSA-L
Canonic Smiles
FC(S(=O)(=O)[O-])(F)F.FC(S(=O)(=O)[O-])(F)F.[Ca+2]
Isomeric Smiles
[Ca+2].[O-]S(=O)(=O)C(F)(F)F.[O-]S(=O)(=O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
-3.4301212
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
-1.2283616
LogD (pH = 7.4)
-1.2283617
Log P
1.1480371
Molar Refractivity
15.8602
Polarizability
7.460577
Polar Surface Area
57.2
Rotatable Bonds
2
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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