Molecule
ID:96580
General Information
Molecular Formula
C₉H₆F₁₂O₂
Molecular Mass
374.1235784
Exact Mass
374.01761807
Charge
0
InChI
InChI=1S/C9H6F12O2/c1-2-23-4(22)6(14,15)8(18,19)9(20,21)7(16,17)5(12,13)3(10)11/h3H,2H2,1H3
InChIKey
RSWKGRCCLAUGLO-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Isomeric Smiles
O(C(=O)C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CC
Calculated Properties
JChem
Acid pKa
19.786774
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
4.426138
LogD (pH = 7.4)
4.426138
Log P
4.426138
Molar Refractivity
45.6219
Polarizability
17.981739
Polar Surface Area
26.3
Rotatable Bonds
8
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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