Molecule

ID:14438

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₉F₃N₂O₄
Molecular Mass
384.3496696
Exact Mass
384.12969176
Charge
0
InChI
InChI=1S/C16H18N2O2.C2HF3O2/c19-16(18-9-7-17-8-10-18)12-20-15-6-5-13-3-1-2-4-14(13)11-15;3-2(4,5)1(6)7/h1-6,11,17H,7-10,12H2;(H,6,7)
InChIKey
KNYVVQVDSBFQFM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(F)(F)F.O=C(N1CCNCC1)COc1ccc2c(c1)cccc2
Isomeric Smiles
c12c(ccc(c1)OCC(=O)N1CCNCC1)cccc2.O=C(C(F)(F)F)O
Calculated Properties
JChem
Acid pKa
16.563234
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.88727105
LogD (pH = 7.4)
0.82676256
Log P
1.3875158
Molar Refractivity
77.427
Polarizability
31.583744
Polar Surface Area
41.57
Rotatable Bonds
4
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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