Molecule

ID:98379

General Information
Structure
Molecular Formula
C₉H₈F₃NO₂
Molecular Mass
219.1605296
Exact Mass
219.05071316
Charge
0
InChI
InChI=1S/C9H8F3NO2/c10-9(11,12)6-4-2-1-3-5(6)7(13)8(14)15/h1-4,7H,13H2,(H,14,15)
InChIKey
WSMXFJGWNKBPHC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(c1ccccc1C(F)(F)F)N
Isomeric Smiles
FC(c1c(cccc1)C(N)C(=O)O)(F)F
Calculated Properties
JChem
Acid pKa
1.5899523
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.59541154
LogD (pH = 7.4)
-0.61976576
Log P
-0.5952879
Molar Refractivity
46.335
Polarizability
17.340622
Polar Surface Area
63.32
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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