Molecule

ID:51196

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₈F₃NO₂
Molecular Mass
301.3041296
Exact Mass
301.12896348
Charge
0
InChI
InChI=1S/C15H18F3NO2/c1-2-21-14(20)12-9-19(10-13(12)15(16,17)18)8-11-6-4-3-5-7-11/h3-7,12-13H,2,8-10H2,1H3/t12-,13-/m0/s1
InChIKey
SJIVVBIUXVKZDK-STQMWFEESA-N
Canonic Smiles
CCOC(=O)[C@H]1CN(C[C@@H]1C(F)(F)F)Cc1ccccc1
Isomeric Smiles
[C@H]1([C@@H](C(=O)OCC)CN(C1)Cc1ccccc1)C(F)(F)F
Calculated Properties
JChem
Acid pKa
18.015265
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.3792827
LogD (pH = 7.4)
2.1411188
Log P
2.7744956
Molar Refractivity
72.9978
Polarizability
27.719261
Polar Surface Area
29.54
Rotatable Bonds
6
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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