Molecule

ID:15539

General Information
Structure
MolImage
Molecular Formula
C₉H₆F₃NO₂
Molecular Mass
217.1446496
Exact Mass
217.0350631
Charge
0
InChI
InChI=1S/C9H6F3NO2/c10-9(11,12)7-3-1-6(5-13-7)2-4-8(14)15/h1-5H,(H,14,15)/b4-2+
InChIKey
ATQAZNAOJJOPTL-DUXPYHPUSA-N
Canonic Smiles
OC(=O)/C=C/c1ccc(nc1)C(F)(F)F
Isomeric Smiles
C(=O)(/C=C/c1cnc(cc1)C(F)(F)F)O
Calculated Properties
JChem
Acid pKa
3.6638408
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.3446851
LogD (pH = 7.4)
-1.1390088
Log P
2.1821127
Molar Refractivity
46.5047
Polarizability
16.65111
Polar Surface Area
50.19
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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