Molecule

ID:47418

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆ClF₃N₂O₃
Molecular Mass
340.7259496
Exact Mass
340.08015472
Charge
0
InChI
InChI=1S/C13H15F3N2O3.ClH/c14-13(15,16)10-3-4-12(11(6-10)18(19)20)21-8-9-2-1-5-17-7-9;/h3-4,6,9,17H,1-2,5,7-8H2;1H
InChIKey
JBJLDTZGXFIDNM-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(ccc1OCC1CCCNC1)C(F)(F)F.Cl
Isomeric Smiles
[N+](=O)(c1cc(C(F)(F)F)ccc1OCC1CNCCC1)[O-].Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.4425643
LogD (pH = 7.4)
0.21502334
Log P
2.7793229
Molar Refractivity
70.6952
Polarizability
25.97167
Polar Surface Area
67.08
Rotatable Bonds
5
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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