Molecule

ID:100273

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁F₃N₂O
Molecular Mass
256.2237496
Exact Mass
256.08234764
Charge
0
InChI
InChI=1S/C12H11F3N2O/c1-17-10(6-11(16-17)12(13,14)15)9-5-3-2-4-8(9)7-18/h2-6,18H,7H2,1H3
InChIKey
HLMRFDCLSUXVQC-UHFFFAOYSA-N
Canonic Smiles
OCc1ccccc1c1cc(nn1C)C(F)(F)F
Isomeric Smiles
OCc1c(cccc1)c1cc(nn1C)C(F)(F)F
Calculated Properties
JChem
Acid pKa
15.113767
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.4646804
LogD (pH = 7.4)
2.4646814
Log P
2.4646814
Molar Refractivity
72.3927
Polarizability
23.332586
Polar Surface Area
38.05
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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