Molecule

ID:81944

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₀BrNO
Molecular Mass
394.3043
Exact Mass
393.07282627
Charge
0
InChI
InChI=1S/C22H20NO.BrH/c1-15-9-16(2)13-23(12-15)14-22(24)18-7-8-21-19(11-18)10-17-5-3-4-6-20(17)21;/h3-9,11-13H,10,14H2,1-2H3;1H/q+1;/p-1
InChIKey
QYMNYPKGWJATBU-UHFFFAOYSA-M
Canonic Smiles
Cc1cc(C)c[n+](c1)CC(=O)c1ccc2c(c1)Cc1c2cccc1.[Br-]
Isomeric Smiles
[n+]1(cc(cc(c1)C)C)CC(=O)c1cc2c(cc1)c1ccccc1C2.[Br-]
Calculated Properties
JChem
Acid pKa
15.089397
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
0.83704376
LogD (pH = 7.4)
0.8370437
Log P
0.83704376
Molar Refractivity
98.856
Polarizability
38.608765
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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