Molecule

ID:98450

General Information
Structure
MolImage
Molecular Formula
C₇H₅F₃O₃
Molecular Mass
194.1080096
Exact Mass
194.01907868
Charge
0
InChI
InChI=1S/C7H5F3O3/c1-3-2-4(6(11)12)5(13-3)7(8,9)10/h2H,1H3,(H,11,12)
InChIKey
NURNFMNHTHXTDS-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(c(o1)C(F)(F)F)C(=O)O
Isomeric Smiles
o1c(c(cc1C)C(=O)O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
4.189836
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.44017562
LogD (pH = 7.4)
-1.2718614
Log P
1.7684852
Molar Refractivity
36.8285
Polarizability
12.97752
Polar Surface Area
50.44
Rotatable Bonds
2
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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