Molecule

ID:97474

General Information
Structure
MolImage
Molecular Formula
C₉H₇F₃O₃
Molecular Mass
220.1452896
Exact Mass
220.03472874
Charge
0
InChI
InChI=1S/C9H7F3O3/c1-15-7-4-5(9(10,11)12)2-3-6(7)8(13)14/h2-4H,1H3,(H,13,14)
InChIKey
QWRIRBUKLBWVNF-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1C(=O)O)C(F)(F)F
Isomeric Smiles
O=C(c1c(cc(cc1)C(F)(F)F)OC)O
Calculated Properties
JChem
Acid pKa
3.6951132
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.54747796
LogD (pH = 7.4)
-0.9564297
Log P
2.351006
Molar Refractivity
45.7511
Polarizability
16.59372
Polar Surface Area
46.53
Rotatable Bonds
3
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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