Molecule

ID:32070

General Information
Structure
MolImage
Molecular Formula
C₇H₄F₃NO₂
Molecular Mass
191.1073696
Exact Mass
191.01941303
Charge
0
InChI
InChI=1S/C7H4F3NO2/c8-7(9,10)4-2-1-3-11-5(4)6(12)13/h1-3H,(H,12,13)
InChIKey
DMWLBOPLZYJGPT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ncccc1C(F)(F)F
Isomeric Smiles
c1cnc(c(c1)C(F)(F)F)C(=O)O
Calculated Properties
JChem
Acid pKa
0.4673506
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.37507537
LogD (pH = 7.4)
-1.6912316
Log P
0.3274347
Molar Refractivity
36.759
Polarizability
13.294829
Polar Surface Area
50.19
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation