Molecule

ID:47669

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅F₃N₂O
Molecular Mass
260.2555096
Exact Mass
260.11364777
Charge
0
InChI
InChI=1S/C12H15F3N2O/c13-12(14,15)8-1-2-11(10(16)7-8)17-5-3-9(18)4-6-17/h1-2,7,9,18H,3-6,16H2
InChIKey
BBFWLSMDOJHTTM-UHFFFAOYSA-N
Canonic Smiles
OC1CCN(CC1)c1ccc(cc1N)C(F)(F)F
Isomeric Smiles
C(c1cc(c(N2CCC(CC2)O)cc1)N)(F)(F)F
Calculated Properties
JChem
Acid pKa
15.17786
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.4323077
LogD (pH = 7.4)
1.4480671
Log P
1.4482718
Molar Refractivity
64.885
Polarizability
22.857952
Polar Surface Area
49.49
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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