Molecule

ID:84381

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₉BrCl₂N₂
Molecular Mass
342.10266
Exact Mass
340.01086598
Charge
0
InChI
InChI=1S/C12H19Cl2N2.BrH/c1-4-16(5-2,6-3)9-10-7-11(13)15-12(14)8-10;/h7-8H,4-6,9H2,1-3H3;1H/q+1;/p-1
InChIKey
QYUNTOMFAQUEOS-UHFFFAOYSA-M
Canonic Smiles
CC[N+](Cc1cc(Cl)nc(c1)Cl)(CC)CC.[Br-]
Isomeric Smiles
n1c(cc(cc1Cl)C[N+](CC)(CC)CC)Cl.[Br-]
Calculated Properties
JChem
Acid pKa
16.530874
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
-0.7464989
LogD (pH = 7.4)
-0.7464989
Log P
-0.7464989
Molar Refractivity
84.3354
Polarizability
27.64331
Polar Surface Area
12.89
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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