Molecule

ID:94650

General Information
Structure
MolImage
Molecular Formula
C₆H₅F₇O₂
Molecular Mass
242.0915224
Exact Mass
242.01777694
Charge
0
InChI
InChI=1S/C6H5F7O2/c1-3(14)2-4(7,5(8,9)10)15-6(11,12)13/h2H2,1H3
InChIKey
HBCCWHHGCKXNAB-UHFFFAOYSA-N
Canonic Smiles
CC(=O)CC(C(F)(F)F)(OC(F)(F)F)F
Isomeric Smiles
FC(F)(C(OC(F)(F)F)(F)CC(=O)C)F
Calculated Properties
JChem
Acid pKa
9.596582
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.3434293
LogD (pH = 7.4)
3.3407125
Log P
3.343464
Molar Refractivity
29.1614
Polarizability
12.455215
Polar Surface Area
26.3
Rotatable Bonds
5
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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