Molecule

ID:93571

General Information
Structure
MolImage
Molecular Formula
C₇H₄F₁₂O
Molecular Mass
332.0868984
Exact Mass
332.00705339
Charge
0
InChI
InChI=1S/C7H4F12O/c8-2(9)5(14,15)7(18,19)4(12,13)1-20-6(16,17)3(10)11/h2-3H,1H2
InChIKey
ZNBGTBKGFZMWKR-UHFFFAOYSA-N
Canonic Smiles
FC(C(OCC(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)F
Isomeric Smiles
O(C(F)(F)C(F)F)CC(C(C(C(F)F)(F)F)(F)F)(F)F
Calculated Properties
JChem
Acid pKa
18.829731
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
4.007288
LogD (pH = 7.4)
4.007288
Log P
4.007288
Molar Refractivity
36.7024
Polarizability
14.454185
Polar Surface Area
9.23
Rotatable Bonds
7
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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