Molecule

ID:6464

General Information
Structure
MolImage
Molecular Formula
C₁₂H₅F₁₂IO₂
Molecular Mass
536.0522084
Exact Mass
535.91426604
Charge
0
InChI
InChI=1S/C12H5F12IO2/c13-9(14,15)7(26,10(16,17)18)4-1-5(3-6(25)2-4)8(27,11(19,20)21)12(22,23)24/h1-3,26-27H
InChIKey
KVOQFAYORNCNFD-UHFFFAOYSA-N
Canonic Smiles
Ic1cc(cc(c1)C(C(F)(F)F)(C(F)(F)F)O)C(C(F)(F)F)(C(F)(F)F)O
Isomeric Smiles
c1c(cc(cc1I)C(C(F)(F)F)(C(F)(F)F)O)C(C(F)(F)F)(C(F)(F)F)O
Calculated Properties
JChem
Acid pKa
7.036968
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
5.1424413
LogD (pH = 7.4)
4.4944663
Log P
5.1549473
Molar Refractivity
73.9723
Polarizability
27.662111
Polar Surface Area
40.46
Rotatable Bonds
6
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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