Molecule

ID:70856

General Information
Structure
MolImage
Molecular Formula
C₈H₅F₃O₂
Molecular Mass
190.1193096
Exact Mass
190.02416406
Charge
0
InChI
InChI=1S/C8H5F3O2/c1-3-6(10)4(8(12)13)2-5(9)7(3)11/h2H,1H3,(H,12,13)
InChIKey
CISXRFRLKWCFJS-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(F)c(c(c1F)C)F
Isomeric Smiles
C(=O)(c1c(c(c(c(c1)F)F)C)F)O
Calculated Properties
JChem
Acid pKa
3.1523075
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.25039318
LogD (pH = 7.4)
-0.8811054
Log P
2.572356
Molar Refractivity
39.0046
Polarizability
13.891222
Polar Surface Area
37.3
Rotatable Bonds
1
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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