Molecule

ID:97663

General Information
Structure
MolImage
Molecular Formula
C₇H₆F₃NO₂
Molecular Mass
193.1232496
Exact Mass
193.0350631
Charge
0
InChI
InChI=1S/C7H6F3NO2/c1-13-6(12)4-2-3-5(11-4)7(8,9)10/h2-3,11H,1H3
InChIKey
PQFWTUPLKUNQPO-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc([nH]1)C(F)(F)F
Isomeric Smiles
[nH]1c(ccc1C(F)(F)F)C(=O)OC
Calculated Properties
JChem
Acid pKa
9.706378
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.774434
LogD (pH = 7.4)
1.7725807
Log P
1.7744576
Molar Refractivity
38.5708
Polarizability
13.934355
Polar Surface Area
42.09
Rotatable Bonds
3
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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