Molecule
ID:95412
General Information
Molecular Formula
C₇HF₁₂IO
Molecular Mass
455.9675484
Exact Mass
455.88805129
Charge
0
InChI
InChI=1S/C7HF12IO/c8-1(9)3(10,11)5(14,15)7(18,19)6(16,17)4(12,13)2(20)21/h1H
InChIKey
QDBXDEBHXUNRMW-UHFFFAOYSA-N
Canonic Smiles
FC(C(C(C(C(C(C(=O)I)(F)F)(F)F)(F)F)(F)F)(F)F)F
Isomeric Smiles
O=C(C(C(C(C(F)(F)C(F)(F)C(F)F)(F)F)(F)F)(F)F)I
Calculated Properties
JChem
Acid pKa
19.786774
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
4.5940757
LogD (pH = 7.4)
4.5940757
Log P
4.5940757
Molar Refractivity
47.1672
Polarizability
19.532572
Polar Surface Area
17.07
Rotatable Bonds
6
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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