Molecule

ID:6528

General Information
Structure
MolImage
Molecular Formula
C₈H₆F₁₂O₂
Molecular Mass
362.1128784
Exact Mass
362.01761807
Charge
0
InChI
InChI=1S/C8H6F12O2/c9-3(10,1-21)5(13,14)7(17,18)8(19,20)6(15,16)4(11,12)2-22/h21-22H,1-2H2
InChIKey
XZJPYETUABEQFI-UHFFFAOYSA-N
Canonic Smiles
OCC(C(C(C(C(C(CO)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Isomeric Smiles
OCC(C(C(C(C(C(CO)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Calculated Properties
JChem
Acid pKa
12.320049
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.995177
LogD (pH = 7.4)
2.995172
Log P
2.9951773
Molar Refractivity
42.5616
Polarizability
16.780094
Polar Surface Area
40.46
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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