Molecule

ID:70960

General Information
Structure
MolImage
Molecular Formula
C₉H₇F₃O₃
Molecular Mass
220.1452896
Exact Mass
220.03472874
Charge
0
InChI
InChI=1S/C9H7F3O3/c1-15-8(14)5-2-3-7(13)6(4-5)9(10,11)12/h2-4,13H,1H3
InChIKey
WIXKYCQCCJXQPN-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(c(c1)C(F)(F)F)O
Isomeric Smiles
C(=O)(c1cc(c(cc1)O)C(F)(F)F)OC
Calculated Properties
JChem
Acid pKa
7.3646045
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.545163
LogD (pH = 7.4)
2.2357566
Log P
2.5510058
Molar Refractivity
46.0379
Polarizability
16.746994
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
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Molecule Details
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References
Bioactivity
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