Molecule
ID:80147
General Information
Molecular Formula
C₂₂H₂₀BrNO
Molecular Mass
394.3043
Exact Mass
393.07282627
Charge
0
InChI
InChI=1S/C22H20NO.BrH/c1-15-6-5-11-23(16(15)2)14-22(24)18-9-10-21-19(13-18)12-17-7-3-4-8-20(17)21;/h3-11,13H,12,14H2,1-2H3;1H/q+1;/p-1
InChIKey
MUSLABGYZRBPDB-UHFFFAOYSA-M
Canonic Smiles
O=C(c1ccc2c(c1)Cc1c2cccc1)C[n+]1cccc(c1C)C.[Br-]
Isomeric Smiles
[n+]1(cccc(c1C)C)CC(=O)c1cc2c(cc1)c1ccccc1C2.[Br-]
Calculated Properties
JChem
Acid pKa
15.156011
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
-0.010856684
LogD (pH = 7.4)
-0.010856691
Log P
-0.010856684
Molar Refractivity
98.6558
Polarizability
38.608936
Polar Surface Area
20.95
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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