Molecule

ID:99242

General Information
Structure
MolImage
Molecular Formula
C₈H₆F₁₁IO
Molecular Mass
454.0195452
Exact Mass
453.92877323
Charge
0
InChI
InChI=1S/C8H6F11IO/c1-3(20)2-4(9,6(12,13)14)21-8(18,19)5(10,11)7(15,16)17/h3H,2H2,1H3
InChIKey
BQEKWBVYUIERMQ-UHFFFAOYSA-N
Canonic Smiles
CC(CC(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F)I
Isomeric Smiles
O(C(F)(C(F)(F)C(F)(F)F)F)C(C(F)(F)F)(CC(C)I)F
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
6.0773
LogD (pH = 7.4)
6.0773
Log P
6.0773
Molar Refractivity
55.3977
Polarizability
21.483479
Polar Surface Area
9.23
Rotatable Bonds
7
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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