Molecule

ID:98761

General Information
Structure
MolImage
Molecular Formula
C₉H₆F₁₃IO
Molecular Mass
504.0270516
Exact Mass
503.92557967
Charge
0
InChI
InChI=1S/C9H6F13IO/c10-4(11,1-3(23)2-24)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)22/h3,24H,1-2H2
InChIKey
JIDYQTCBVGBFDH-UHFFFAOYSA-N
Canonic Smiles
OCC(CC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)I
Isomeric Smiles
FC(C(F)(F)F)(F)C(C(C(F)(F)C(CC(CO)I)(F)F)(F)F)(F)F
Calculated Properties
JChem
Acid pKa
14.607741
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
5.3683343
LogD (pH = 7.4)
5.368334
Log P
5.3683343
Molar Refractivity
58.8751
Polarizability
23.318771
Polar Surface Area
20.23
Rotatable Bonds
8
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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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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