Molecule
ID:95393
General Information
Molecular Formula
C₈H₄F₁₂O₂
Molecular Mass
360.0969984
Exact Mass
360.00196801
Charge
0
InChI
InChI=1S/C8H4F12O2/c1-22-3(21)5(13,14)7(17,18)8(19,20)6(15,16)4(11,12)2(9)10/h2H,1H3
InChIKey
OJPGHRSOBKDLSK-UHFFFAOYSA-N
Canonic Smiles
COC(=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(F)(C(C(F)(F)C(F)(C(F)F)F)(F)F)F)(F)F)C
Calculated Properties
JChem
Acid pKa
19.786774
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
4.06933
LogD (pH = 7.4)
4.06933
Log P
4.06933
Molar Refractivity
40.8733
Polarizability
16.370434
Polar Surface Area
26.3
Rotatable Bonds
7
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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