Molecule
ID:97527
General Information
Molecular Formula
C₁₀H₂F₁₆O₂
Molecular Mass
458.0961312
Exact Mass
457.97993082
Charge
0
InChI
InChI=1S/C10H2F16O2/c11-4(12,2(27)1-3(28)5(13,14)15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)26/h1H2
InChIKey
ZFNFUONJWJUELL-UHFFFAOYSA-N
Canonic Smiles
O=C(C(F)(F)F)CC(=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Isomeric Smiles
O=C(C(F)(F)F)CC(=O)C(C(C(F)(F)C(F)(F)C(C(F)(F)F)(F)F)(F)F)(F)F
Calculated Properties
JChem
Acid pKa
1.2017312
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.944042
LogD (pH = 7.4)
2.9123144
Log P
6.0960045
Molar Refractivity
51.4504
Polarizability
19.699623
Polar Surface Area
34.14
Rotatable Bonds
9
Lipinski's Rule of Five
false
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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