Molecule

ID:95471

General Information
Structure
MolImage
Molecular Formula
C₂₃H₈F₁₈N₂O₁₁S₂
Molecular Mass
894.4176776
Exact Mass
893.92820905
Charge
0
InChI
InChI=1S/C23H8F18N2O11S2/c24-16(25,18(28,29)20(32,33)22(36,37)38)5-53-55(49,50)7-1-9-13(11(3-7)42(45)46)14-10(15(9)44)2-8(4-12(14)43(47)48)56(51,52)54-6-17(26,27)19(30,31)21(34,35)23(39,40)41/h1-4H,5-6H2
InChIKey
FXZNXEUVBQFLDK-UHFFFAOYSA-N
Canonic Smiles
O=C1c2cc(cc(c2c2c1cc(cc2[N+](=O)[O-])S(=O)(=O)OCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)[N+](=O)[O-])S(=O)(=O)OCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F
Isomeric Smiles
S(=O)(=O)(c1cc(c2c(c1)C(=O)c1c2c(cc(c1)S(=O)(=O)OCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)[N+](=O)[O-])[N+](=O)[O-])OCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F
Calculated Properties
JChem
Acid pKa
18.246159
H Acceptors
9
H Donor
0
LogD (pH = 5.5)
8.21833
LogD (pH = 7.4)
8.21833
Log P
8.21833
Molar Refractivity
139.4789
Polarizability
53.694733
Polar Surface Area
195.45
Rotatable Bonds
16
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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