Molecule

ID:15540

General Information
Structure
MolImage
Molecular Formula
C₉H₈F₃NO₂
Molecular Mass
219.1605296
Exact Mass
219.05071316
Charge
0
InChI
InChI=1S/C9H8F3NO2/c10-9(11,12)7-3-1-6(5-13-7)2-4-8(14)15/h1,3,5H,2,4H2,(H,14,15)
InChIKey
BMMLLDYJLFQFJS-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1ccc(nc1)C(F)(F)F
Isomeric Smiles
C(=O)(CCc1cnc(cc1)C(F)(F)F)O
Calculated Properties
JChem
Acid pKa
3.620346
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.22042784
LogD (pH = 7.4)
-1.2362334
Log P
2.1015892
Molar Refractivity
45.4114
Polarizability
16.84544
Polar Surface Area
50.19
Rotatable Bonds
4
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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