Molecule

ID:32056

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)5-1-4(6(12)13)2-11-3-5/h1-3H,(H,12,13)
InChIKey
RKFDCELCLIZRRH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cncc(c1)C(F)(F)F
Isomeric Smiles
c1(cncc(c1)C(F)(F)F)C(=O)O
Calculated Properties
JChem
Acid pKa
3.786394
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.50008416
LogD (pH = 7.4)
-2.0106926
Log P
1.1027093
Molar Refractivity
37.131
Polarizability
13.289102
Polar Surface Area
50.19
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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