Molecule

ID:51274

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉F₃N₂O₂
Molecular Mass
258.1965696
Exact Mass
258.0616122
Charge
0
InChI
InChI=1S/C11H9F3N2O2/c1-18-10(17)4-8-6-16-5-7(11(12,13)14)2-3-9(16)15-8/h2-3,5-6H,4H2,1H3
InChIKey
ATVOLGBJWBLNQT-UHFFFAOYSA-N
Canonic Smiles
COC(=O)Cc1cn2c(n1)ccc(c2)C(F)(F)F
Isomeric Smiles
n12c(nc(c2)CC(=O)OC)ccc(c1)C(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.234899
LogD (pH = 7.4)
1.7909462
Log P
1.8068906
Molar Refractivity
57.6148
Polarizability
20.88005
Polar Surface Area
43.6
Rotatable Bonds
4
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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