Molecule

ID:99791

General Information
Structure
MolImage
Molecular Formula
C₈H₅F₃O₂
Molecular Mass
190.1193096
Exact Mass
190.02416406
Charge
0
InChI
InChI=1S/C8H5F3O2/c9-5-1-4(2-7(12)13)8(11)6(10)3-5/h1,3H,2H2,(H,12,13)
InChIKey
HHVKNKDKNBABCU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1cc(F)cc(c1F)F
Isomeric Smiles
Fc1c(cc(cc1F)F)CC(=O)O
Calculated Properties
JChem
Acid pKa
2.8224084
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.58225274
LogD (pH = 7.4)
-1.4531476
Log P
2.0391
Molar Refractivity
38.0148
Polarizability
13.97314
Polar Surface Area
37.3
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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