Molecule

ID:42178

General Information
Structure
MolImage
Molecular Formula
C₈H₈F₃NO₂
Molecular Mass
207.1498296
Exact Mass
207.05071316
Charge
0
InChI
InChI=1S/C8H8F3NO2/c1-4-2-3-5(13)6(12-4)7(14)8(9,10)11/h2-3,7,13-14H,1H3
InChIKey
BWSYNBIGBLNASM-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c(n1)C(C(F)(F)F)O)O
Isomeric Smiles
c1c(nc(c(c1)O)C(O)C(F)(F)F)C
Calculated Properties
JChem
Acid pKa
9.290433
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.923581
LogD (pH = 7.4)
1.0565755
Log P
1.0645529
Molar Refractivity
41.9626
Polarizability
15.672302
Polar Surface Area
53.35
Rotatable Bonds
2
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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