Molecule

ID:8228

General Information
Structure
MolImage
Molecular Formula
C₇H₄F₁₂O₂
Molecular Mass
348.0862984
Exact Mass
348.00196801
Charge
0
InChI
InChI=1S/C7H2F12O.H2O/c8-2(9)4(12,13)6(16,17)7(18,19)5(14,15)3(10,11)1-20;/h1-2H;1H2
InChIKey
GBQQXQLXFLWITB-UHFFFAOYSA-N
Canonic Smiles
O=CC(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F.O
Isomeric Smiles
C(C(C(C(C(C(C=O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F.O
Calculated Properties
JChem
Acid pKa
19.786774
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.7648199
LogD (pH = 7.4)
3.7648199
Log P
3.7648199
Molar Refractivity
35.1788
Polarizability
13.954733
Polar Surface Area
17.07
Rotatable Bonds
6
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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