Molecule

ID:95468

General Information
Structure
MolImage
Molecular Formula
C₂₃H₁₂F₁₈O₆S₂
Molecular Mass
790.4390376
Exact Mass
789.97878806
Charge
0
InChI
InChI=1S/C23H12F18O6S2/c24-16(25,18(28,29)20(32,33)22(36,37)38)8-46-48(42,43)12-1-3-14-10(6-12)5-11-7-13(2-4-15(11)14)49(44,45)47-9-17(26,27)19(30,31)21(34,35)23(39,40)41/h1-4,6-7H,5,8-9H2
InChIKey
LVAIJAGHXMDYJT-UHFFFAOYSA-N
Canonic Smiles
FC(C(C(C(F)(F)F)(F)F)(F)F)(COS(=O)(=O)c1ccc2c(c1)Cc1c2ccc(c1)S(=O)(=O)OCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)F
Isomeric Smiles
S(=O)(=O)(c1ccc2c(c1)Cc1c2ccc(c1)S(=O)(=O)OCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)OCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F
Calculated Properties
JChem
Acid pKa
14.151093
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
8.970803
LogD (pH = 7.4)
8.970803
Log P
8.970803
Molar Refractivity
123.9912
Polarizability
48.759155
Polar Surface Area
86.74
Rotatable Bonds
14
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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