Molecule

ID:54545

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁F₃N₂O₂
Molecular Mass
260.2124496
Exact Mass
260.07726226
Charge
0
InChI
InChI=1S/C11H11F3N2O2/c1-17-10(18-2)8-6-3-4-15-9(6)16-5-7(8)11(12,13)14/h3-5,10H,1-2H3,(H,15,16)
InChIKey
WJIYSKYEYSCWQE-UHFFFAOYSA-N
Canonic Smiles
COC(c1c2cc[nH]c2ncc1C(F)(F)F)OC
Isomeric Smiles
c1(cnc2c(c1C(OC)OC)cc[nH]2)C(F)(F)F
Calculated Properties
JChem
Acid pKa
14.58224
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.253234
LogD (pH = 7.4)
2.2543113
Log P
2.2543252
Molar Refractivity
58.2621
Polarizability
22.07703
Polar Surface Area
47.14
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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