Molecule

ID:68672

General Information
Structure
MolImage
Molecular Formula
C₈H₅F₃O₃
Molecular Mass
206.1187096
Exact Mass
206.01907868
Charge
0
InChI
InChI=1S/C8H5F3O3/c9-8(10,11)5-3-4(7(13)14)1-2-6(5)12/h1-3,12H,(H,13,14)
InChIKey
DPVRVZQEDJVWLS-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(c(c1)C(F)(F)F)O
Isomeric Smiles
C(=O)(c1cc(c(cc1)O)C(F)(F)F)O
Calculated Properties
JChem
Acid pKa
4.24763
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.9310381
LogD (pH = 7.4)
-0.82532066
Log P
2.205112
Molar Refractivity
41.2688
Polarizability
14.7642
Polar Surface Area
57.53
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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