Molecule

ID:94167

General Information
Structure
MolImage
Molecular Formula
C₉H₇F₃O₄
Molecular Mass
236.1446896
Exact Mass
236.02964336
Charge
0
InChI
InChI=1S/C9H7F3O4/c10-9(11,12)16-6-3-1-5(2-4-6)7(13)8(14)15/h1-4,7,13H,(H,14,15)
InChIKey
BQQHBKMJYNSJDN-UHFFFAOYSA-N
Canonic Smiles
OC(c1ccc(cc1)OC(F)(F)F)C(=O)O
Isomeric Smiles
O(c1ccc(cc1)C(O)C(=O)O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
3.1004596
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.043258157
LogD (pH = 7.4)
-1.1344323
Log P
2.3269472
Molar Refractivity
41.7741
Polarizability
17.368298
Polar Surface Area
66.76
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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