Molecule

ID:99564

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂F₆N₄O₇S₂
Molecular Mass
490.3559992
Exact Mass
490.00516006
Charge
0
InChI
InChI=1S/C9H12N4O.2CHF3O3S/c1-10-3-5-12(7-10)9(14)13-6-4-11(2)8-13;2*2-1(3,4)8(5,6)7/h3-8H,1-2H3;2*(H,5,6,7)/q+2;;/p-2
InChIKey
BWBZTXSPTHTBBM-UHFFFAOYSA-L
Canonic Smiles
[O-]S(=O)(=O)C(F)(F)F.[O-]S(=O)(=O)C(F)(F)F.C[n+]1ccn(c1)C(=O)n1cc[n+](c1)C
Isomeric Smiles
S(=O)(=O)(C(F)(F)F)[O-].n1(C(=O)n2c[n+](C)cc2)c[n+](C)cc1.S(=O)(=O)(C(F)(F)F)[O-]
Calculated Properties
JChem
Acid pKa
17.571262
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
-8.050744
LogD (pH = 7.4)
-8.050744
Log P
-8.050744
Molar Refractivity
50.6634
Polarizability
19.469913
Polar Surface Area
34.69
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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