Molecule

ID:78765

General Information
Structure
MolImage
Molecular Formula
C₂₁H₁₉BrCl₂N₂O
Molecular Mass
466.19836
Exact Mass
464.0057806
Charge
0
InChI
InChI=1S/C21H19Cl2N2O.BrH/c22-17-9-7-16(8-10-17)21(26)15-25-13-2-1-6-20(25)11-12-24-19-5-3-4-18(23)14-19;/h1-10,13-14,24H,11-12,15H2;1H/q+1;/p-1
InChIKey
ADVOJPXCXJIMNC-UHFFFAOYSA-M
Canonic Smiles
Clc1ccc(cc1)C(=O)C[n+]1ccccc1CCNc1cccc(c1)Cl.[Br-]
Isomeric Smiles
[n+]1(c(cccc1)CCNc1cccc(c1)Cl)CC(=O)c1ccc(cc1)Cl.[Br-]
Calculated Properties
JChem
Acid pKa
15.120044
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.28299117
LogD (pH = 7.4)
0.3021535
Log P
0.30240342
Molar Refractivity
108.8009
Polarizability
41.06053
Polar Surface Area
32.98
Rotatable Bonds
7
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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