Molecule

ID:84073

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₆BrNO₂
Molecular Mass
392.32994
Exact Mass
391.11469108
Charge
0
InChI
InChI=1S/C20H26NO2.BrH/c1-16-14-21(11-5-2-6-12-21)15-20(22,23-16)19-10-9-17-7-3-4-8-18(17)13-19;/h3-4,7-10,13,16,22H,2,5-6,11-12,14-15H2,1H3;1H/q+1;/p-1
InChIKey
BDQZRMDGOFZHRG-UHFFFAOYSA-M
Canonic Smiles
CC1C[N+]2(CCCCC2)CC(O1)(O)c1ccc2c(c1)cccc2.[Br-]
Isomeric Smiles
[N+]12(CC(c3cc4c(cc3)cccc4)(OC(C1)C)O)CCCCC2.[Br-]
Calculated Properties
JChem
Acid pKa
9.62656
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.33907777
LogD (pH = 7.4)
-0.293569
Log P
-0.33969355
Molar Refractivity
103.7373
Polarizability
37.59739
Polar Surface Area
29.46
Rotatable Bonds
1
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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