Molecule

ID:97304

General Information
Structure
Molecular Formula
C₁₄H₆F₆N₂O₇S₂
Molecular Mass
492.3270592
Exact Mass
491.95206186
Charge
0
InChI
InChI=1S/C13H6F3N2O4S.CHF3O3S/c14-13(15,16)23-11-5-7(17(19)20)1-3-9(11)10-4-2-8(18(21)22)6-12(10)23;2-1(3,4)8(5,6)7/h1-6H;(H,5,6,7)/q+1;/p-1
InChIKey
RNOLRSQVOBCKGG-UHFFFAOYSA-M
Canonic Smiles
[O-]S(=O)(=O)C(F)(F)F.[O-][N+](=O)c1ccc2c(c1)[S+](c1c2ccc(c1)[N+](=O)[O-])C(F)(F)F
Isomeric Smiles
S(=O)(=O)(C(F)(F)F)[O-].[S+]1(c2c(ccc(c2)[N+](=O)[O-])c2c1cc(cc2)[N+](=O)[O-])C(F)(F)F
Calculated Properties
JChem
Acid pKa
17.310564
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
3.5104754
LogD (pH = 7.4)
3.5104754
Log P
3.5104754
Molar Refractivity
76.2077
Polarizability
28.850447
Polar Surface Area
91.64
Rotatable Bonds
4
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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