Molecule

ID:19176

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)4-1-2-11-5(3-4)6(12)13/h1-3H,(H,12,13)
InChIKey
BPRWTROIQXSSOC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1nccc(c1)C(F)(F)F
Isomeric Smiles
c1(C(=O)O)cc(ccn1)C(F)(F)F
Calculated Properties
JChem
Acid pKa
0.9133232
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.13085337
LogD (pH = 7.4)
-1.5469885
Log P
0.29588753
Molar Refractivity
36.759
Polarizability
13.293288
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
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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