Molecule

ID:8272

General Information
Structure
MolImage
Molecular Formula
C₈H₅F₃O₂
Molecular Mass
190.1193096
Exact Mass
190.02416406
Charge
0
InChI
InChI=1S/C8H5F3O2/c9-5-2-1-4(3-6(12)13)7(10)8(5)11/h1-2H,3H2,(H,12,13)
InChIKey
OSQPRQRJSJMQRJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1ccc(c(c1F)F)F
Isomeric Smiles
c1c(c(c(c(c1)CC(=O)O)F)F)F
Calculated Properties
JChem
Acid pKa
2.8249228
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.58005285
LogD (pH = 7.4)
-1.4529406
Log P
2.0391
Molar Refractivity
38.0148
Polarizability
13.970952
Polar Surface Area
37.3
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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