Molecule

ID:80150

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₅Br₂NO
Molecular Mass
445.1472
Exact Mass
442.95203811
Charge
0
InChI
InChI=1S/C20H15BrNO.BrH/c21-17-5-3-9-22(12-17)13-20(23)15-7-8-19-16(11-15)10-14-4-1-2-6-18(14)19;/h1-9,11-12H,10,13H2;1H/q+1;/p-1
InChIKey
QGDYIQSFVOWBQL-UHFFFAOYSA-M
Canonic Smiles
Brc1ccc[n+](c1)CC(=O)c1ccc2c(c1)Cc1c2cccc1.[Br-]
Isomeric Smiles
[n+]1(cccc(c1)Br)CC(=O)c1cc2c(cc1)c1ccccc1C2.[Br-]
Calculated Properties
JChem
Acid pKa
14.936018
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
0.57895356
LogD (pH = 7.4)
0.57895356
Log P
0.57895356
Molar Refractivity
96.3964
Polarizability
37.62606
Polar Surface Area
20.95
Rotatable Bonds
3
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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