Molecule

ID:85303

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₆BrNO₂
Molecular Mass
356.29784
Exact Mass
355.11469108
Charge
0
InChI
InChI=1S/C17H26NO2.BrH/c1-14(2)19-17-12-16-10-6-7-11-18(16,20-17)13-15-8-4-3-5-9-15;/h3-5,8-9,14,16-17H,6-7,10-13H2,1-2H3;1H/q+1;/p-1/t16-,17+,18?;/m0./s1
InChIKey
AURBKGOPOMTKKU-NMVUSRFUSA-M
Canonic Smiles
CC(O[C@H]1C[C@H]2[N+](O1)(CCCC2)Cc1ccccc1)C.[Br-]
Isomeric Smiles
[N+]12(O[C@@H](OC(C)C)C[C@@H]1CCCC2)Cc1ccccc1.[Br-]
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.9492251
LogD (pH = 7.4)
0.9492251
Log P
0.9492251
Molar Refractivity
81.4931
Polarizability
31.968914
Polar Surface Area
18.46
Rotatable Bonds
4
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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