Molecule

ID:54277

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁F₃N₂O
Molecular Mass
256.2237496
Exact Mass
256.08234764
Charge
0
InChI
InChI=1S/C12H11F3N2O/c13-12(14,15)10-5-9(8-16)6-11(7-10)17-1-3-18-4-2-17/h5-7H,1-4H2
InChIKey
IGWUKBDRQVBLQQ-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(cc(c1)C(F)(F)F)N1CCOCC1
Isomeric Smiles
C1OCCN(C1)c1cc(cc(c1)C(F)(F)F)C#N
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.5967338
LogD (pH = 7.4)
2.5967338
Log P
2.5967338
Molar Refractivity
61.2564
Polarizability
21.81228
Polar Surface Area
36.26
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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