Molecule

ID:11802

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)4-1-2-5(7(13)14)6(12)3-4/h1-3,12H,(H,13,14)
InChIKey
XMLFPUBZFSJWCN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(cc1O)C(F)(F)F
Isomeric Smiles
c1c(cc(c(c1)C(=O)O)O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
2.7575486
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.17756708
LogD (pH = 7.4)
-0.6421133
Log P
2.8551118
Molar Refractivity
41.2688
Polarizability
14.765727
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
References
Bioactivity
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