Molecule

ID:100927

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)5-1-4(7(13)14)2-6(12)3-5/h1-3,12H,(H,13,14)
InChIKey
BJUOAPFXYPEEMK-UHFFFAOYSA-N
Canonic Smiles
Oc1cc(cc(c1)C(F)(F)F)C(=O)O
Isomeric Smiles
Oc1cc(cc(c1)C(=O)O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
3.710503
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.4163545
LogD (pH = 7.4)
-1.1041561
Log P
2.205112
Molar Refractivity
41.2688
Polarizability
14.764022
Polar Surface Area
57.53
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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