Molecule

ID:10273

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₀F₃NO₃
Molecular Mass
285.2186096
Exact Mass
285.06127785
Charge
0
InChI
InChI=1S/C13H10F3NO3/c1-2-20-12(19)9-6-17-10-5-7(13(14,15)16)3-4-8(10)11(9)18/h3-6H,2H2,1H3,(H,17,18)
InChIKey
YHUWNMJUAZJACG-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cnc2c(c1O)ccc(c2)C(F)(F)F
Isomeric Smiles
c1c(cc2c(c1)c(c(cn2)C(=O)OCC)O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
10.420241
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.7154448
LogD (pH = 7.4)
3.7150629
Log P
3.7154686
Molar Refractivity
64.7078
Polarizability
24.941582
Polar Surface Area
59.42
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
References
Bioactivity
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