Molecule

ID:97995

General Information
Structure
MolImage
Molecular Formula
C₉H₈F₃NO₂
Molecular Mass
219.1605296
Exact Mass
219.05071316
Charge
0
InChI
InChI=1S/C9H8F3NO2/c1-15-6-4-2-3-5(7(6)13)8(14)9(10,11)12/h2-4H,13H2,1H3
InChIKey
XIRKNTLEMGPMBX-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1N)C(=O)C(F)(F)F
Isomeric Smiles
O=C(c1c(c(ccc1)OC)N)C(F)(F)F
Calculated Properties
JChem
Acid pKa
17.581
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.3265429
LogD (pH = 7.4)
2.3266237
Log P
2.3266249
Molar Refractivity
48.6346
Polarizability
17.211971
Polar Surface Area
52.32
Rotatable Bonds
3
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
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References
Bioactivity
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