Molecule

ID:47661

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅F₃N₂O
Molecular Mass
248.2448096
Exact Mass
248.11364777
Charge
0
InChI
InChI=1S/C11H15F3N2O/c1-2-16(5-6-17)10-4-3-8(7-9(10)15)11(12,13)14/h3-4,7,17H,2,5-6,15H2,1H3
InChIKey
ZYUXJRMBKYSXMP-UHFFFAOYSA-N
Canonic Smiles
OCCN(c1ccc(cc1N)C(F)(F)F)CC
Isomeric Smiles
C(c1cc(c(cc1)N(CCO)CC)N)(F)(F)F
Calculated Properties
JChem
Acid pKa
15.579177
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.7946622
LogD (pH = 7.4)
1.7968897
Log P
1.7969182
Molar Refractivity
62.2016
Polarizability
21.744455
Polar Surface Area
49.49
Rotatable Bonds
5
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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