Molecule

ID:18575

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉F₃O₃
Molecular Mass
234.1718696
Exact Mass
234.05037881
Charge
0
InChI
InChI=1S/C10H9F3O3/c1-6(9(14)15)16-8-4-2-3-7(5-8)10(11,12)13/h2-6H,1H3,(H,14,15)
InChIKey
DNJHPYCYAWQQGH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(Oc1cccc(c1)C(F)(F)F)C
Isomeric Smiles
C(c1cc(OC(C(=O)O)C)ccc1)(F)(F)F
Calculated Properties
JChem
Acid pKa
3.3559954
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.6105796
LogD (pH = 7.4)
-0.6734536
Log P
2.7401705
Molar Refractivity
49.0734
Polarizability
18.395609
Polar Surface Area
46.53
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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