Molecule

ID:94679

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂F₆O
Molecular Mass
274.2027992
Exact Mass
274.07923432
Charge
0
InChI
InChI=1S/C11H12F6O/c12-10(13,14)9(18,11(15,16)17)5-8-4-6-1-2-7(8)3-6/h1-2,6-8,18H,3-5H2
InChIKey
NIQLOLNJWXWZHX-UHFFFAOYSA-N
Canonic Smiles
OC(C(F)(F)F)(C(F)(F)F)CC1C[C@H]2C[C@@H]1C=C2
Isomeric Smiles
[C@@H]12C(C[C@@H](C1)C=C2)CC(O)(C(F)(F)F)C(F)(F)F
Calculated Properties
JChem
Acid pKa
7.9846954
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.1584525
LogD (pH = 7.4)
3.0595458
Log P
3.1598713
Molar Refractivity
52.9549
Polarizability
19.052694
Polar Surface Area
20.23
Rotatable Bonds
4
Lipinski's Rule of Five
true
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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