Molecule

ID:46837

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)10-4-5-13(12(9-10)19(20)21)22-8-6-11-3-1-2-7-18-11;/h4-5,9,11,18H,1-3,6-8H2;1H
InChIKey
KPSSKKBCOLFVEX-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(ccc1OCCC1CCCCN1)C(F)(F)F.Cl
Isomeric Smiles
[N+](=O)(c1cc(C(F)(F)F)ccc1OCCC1NCCCC1)[O-].Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.013562046
LogD (pH = 7.4)
0.606465
Log P
3.2390966
Molar Refractivity
75.2216
Polarizability
27.775816
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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