Molecule

ID:98529

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)4-1-2-6(12)5(3-4)7(13)14/h1-3,12H,(H,13,14)
InChIKey
YQDOJQUHDQGQPH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(ccc1O)C(F)(F)F
Isomeric Smiles
O=C(c1c(ccc(c1)C(F)(F)F)O)O
Calculated Properties
JChem
Acid pKa
2.632202
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.07235034
LogD (pH = 7.4)
-0.6499735
Log P
2.8551118
Molar Refractivity
41.2688
Polarizability
14.765781
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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