Molecule

ID:46838

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄ClF₃N₂O₃
Molecular Mass
326.6993696
Exact Mass
326.06450466
Charge
0
InChI
InChI=1S/C12H13F3N2O3.ClH/c13-12(14,15)9-1-2-11(10(5-9)17(18)19)20-7-8-3-4-16-6-8;/h1-2,5,8,16H,3-4,6-7H2;1H
InChIKey
KDVHXTYKJBGIGR-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(ccc1OCC1CNCC1)C(F)(F)F.Cl
Isomeric Smiles
[N+](=O)(c1cc(C(F)(F)F)ccc1OCC1CNCC1)[O-].Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.9048189
LogD (pH = 7.4)
-0.7462088
Log P
2.3347542
Molar Refractivity
66.0942
Polarizability
24.17211
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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