Molecule

ID:9294

General Information
Structure
Molecular Formula
C₈H₅F₃O₂
Molecular Mass
190.1193096
Exact Mass
190.02416406
Charge
0
InChI
InChI=1S/C8H5F3O2/c9-8(10,11)6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13)
InChIKey
SWKPKONEIZGROQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(cc1)C(F)(F)F
Isomeric Smiles
FC(F)(F)c1ccc(cc1)C(=O)O
Calculated Properties
JChem
Acid pKa
4.0487056
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.0458971
LogD (pH = 7.4)
-0.6217935
Log P
2.5086772
Molar Refractivity
39.2879
Polarizability
14.031501
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
References
Bioactivity
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