Molecule

ID:96856

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈F₃NO₂
Molecular Mass
243.1819296
Exact Mass
243.05071316
Charge
0
InChI
InChI=1S/C11H8F3NO2/c1-17-10(16)9-4-6-2-3-7(11(12,13)14)5-8(6)15-9/h2-5,15H,1H3
InChIKey
DOPVUBUBIYMLBJ-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc2c([nH]1)cc(cc2)C(F)(F)F
Isomeric Smiles
[nH]1c2c(ccc(c2)C(F)(F)F)cc1C(=O)OC
Calculated Properties
JChem
Acid pKa
10.947802
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.873333
LogD (pH = 7.4)
2.8732264
Log P
2.8733344
Molar Refractivity
55.021
Polarizability
21.063896
Polar Surface Area
42.09
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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