Molecule

ID:69799

General Information
Structure
Molecular Formula
C₉H₈F₃NO₂
Molecular Mass
219.1605296
Exact Mass
219.05071316
Charge
0
InChI
InChI=1S/C9H8F3NO2/c1-15-8(14)6-4-5(9(10,11)12)2-3-7(6)13/h2-4H,13H2,1H3
InChIKey
QGFUDNJZHZNPCS-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(ccc1N)C(F)(F)F
Isomeric Smiles
C(=O)(c1c(ccc(c1)C(F)(F)F)N)OC
Calculated Properties
JChem
Acid pKa
19.11557
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.6756048
LogD (pH = 7.4)
2.6756449
Log P
2.6756454
Molar Refractivity
48.7574
Polarizability
17.207556
Polar Surface Area
52.32
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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