Molecule

ID:94958

General Information
Structure
MolImage
Molecular Formula
C₈H₆F₃IO
Molecular Mass
302.0323196
Exact Mass
301.94154747
Charge
0
InChI
InChI=1S/C8H6F3IO/c9-8(10,11)5-13-7-3-1-6(12)2-4-7/h1-4H,5H2
InChIKey
FESYDYJCAHUCAT-UHFFFAOYSA-N
Canonic Smiles
FC(COc1ccc(cc1)I)(F)F
Isomeric Smiles
Ic1ccc(cc1)OCC(F)(F)F
Calculated Properties
JChem
Acid pKa
19.858776
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.6996152
LogD (pH = 7.4)
3.6996152
Log P
3.6996152
Molar Refractivity
51.3338
Polarizability
19.610739
Polar Surface Area
9.23
Rotatable Bonds
3
Lipinski's Rule of Five
true
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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