Molecule

ID:43003

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈F₃NO₂
Molecular Mass
243.1819296
Exact Mass
243.05071316
Charge
0
InChI
InChI=1S/C11H8F3NO2/c1-17-8-4-2-3-6-7(16)5-9(11(12,13)14)15-10(6)8/h2-5H,1H3,(H,15,16)
InChIKey
PJTJOLUVQOIHEC-UHFFFAOYSA-N
Canonic Smiles
COc1cccc2c1nc(cc2O)C(F)(F)F
Isomeric Smiles
c12c(nc(cc1O)C(F)(F)F)c(ccc2)OC
Calculated Properties
JChem
Acid pKa
9.907053
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.9333458
LogD (pH = 7.4)
2.9320376
Log P
2.9333627
Molar Refractivity
54.0251
Polarizability
21.164154
Polar Surface Area
42.35
Rotatable Bonds
2
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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