Molecule
ID:98172
General Information
Molecular Formula
C₆H₆F₇IO
Molecular Mass
354.0045324
Exact Mass
353.93516035
Charge
0
InChI
InChI=1S/C6H6F7IO/c7-4(8,1-3(14)2-15)5(9,10)6(11,12)13/h3,15H,1-2H2
InChIKey
ITASBCIXGRCUAD-UHFFFAOYSA-N
Canonic Smiles
OCC(CC(C(C(F)(F)F)(F)F)(F)F)I
Isomeric Smiles
OCC(I)CC(F)(C(F)(F)C(F)(F)F)F
Calculated Properties
JChem
Acid pKa
14.6077385
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.2664058
LogD (pH = 7.4)
3.2664058
Log P
3.2664058
Molar Refractivity
44.8711
Polarizability
17.659
Polar Surface Area
20.23
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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