Molecule

ID:98639

General Information
Structure
MolImage
Molecular Formula
C₇H₆F₉IO
Molecular Mass
404.0120388
Exact Mass
403.93196679
Charge
0
InChI
InChI=1S/C7H6F9IO/c8-4(9,1-3(17)2-18)5(10,11)6(12,13)7(14,15)16/h3,18H,1-2H2
InChIKey
HWYUEAAHUZJSMM-UHFFFAOYSA-N
Canonic Smiles
OCC(CC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)I
Isomeric Smiles
OCC(CC(C(C(F)(C(F)(F)F)F)(F)F)(F)F)I
Calculated Properties
JChem
Acid pKa
14.607741
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.9670486
LogD (pH = 7.4)
3.9670486
Log P
3.9670486
Molar Refractivity
49.5391
Polarizability
19.537607
Polar Surface Area
20.23
Rotatable Bonds
6
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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