Molecule

ID:46835

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈ClF₃N₂O₃
Molecular Mass
354.7525296
Exact Mass
354.09580479
Charge
0
InChI
InChI=1S/C14H17F3N2O3.ClH/c15-14(16,17)11-1-2-13(12(9-11)19(20)21)22-8-5-10-3-6-18-7-4-10;/h1-2,9-10,18H,3-8H2;1H
InChIKey
JQAPMUBVMSAXLL-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(ccc1OCCC1CCNCC1)C(F)(F)F.Cl
Isomeric Smiles
[N+](=O)(c1cc(C(F)(F)F)ccc1OCCC1CCNCC1)[O-].Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.12720466
LogD (pH = 7.4)
0.3291853
Log P
3.104381
Molar Refractivity
75.472
Polarizability
27.775818
Polar Surface Area
67.08
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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