Molecule

ID:98470

General Information
Structure
MolImage
Molecular Formula
C₁₂H₆F₂N₂O₆S
Molecular Mass
344.2476464
Exact Mass
343.99146336
Charge
0
InChI
InChI=1S/C12H6F2N2O6S/c13-9-3-1-7(5-11(9)15(17)18)23(21,22)8-2-4-10(14)12(6-8)16(19)20/h1-6H
InChIKey
KHAWDEWNXJIVCJ-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(ccc1F)S(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])F
Isomeric Smiles
Fc1ccc(cc1[N+](=O)[O-])S(=O)(=O)c1cc(c(cc1)F)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
6
H Donor
0
LogD (pH = 5.5)
3.0934527
LogD (pH = 7.4)
3.0934527
Log P
3.0934527
Molar Refractivity
72.664
Polarizability
27.902422
Polar Surface Area
120.42
Rotatable Bonds
4
Lipinski's Rule of Five
true
Acid pKa
19.470331
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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