Molecule

ID:98512

General Information
Structure
MolImage
Molecular Formula
C₉H₇F₃O₃
Molecular Mass
220.1452896
Exact Mass
220.03472874
Charge
0
InChI
InChI=1S/C9H7F3O3/c1-15-7-3-2-5(9(10,11)12)4-6(7)8(13)14/h2-4H,1H3,(H,13,14)
InChIKey
NAKZCKOHULJEID-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1C(=O)O)C(F)(F)F
Isomeric Smiles
O=C(c1c(ccc(c1)C(F)(F)F)OC)O
Calculated Properties
JChem
Acid pKa
3.5700784
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.42679572
LogD (pH = 7.4)
-1.0022427
Log P
2.351006
Molar Refractivity
45.7511
Polarizability
16.593775
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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