Molecule

ID:126404

General Information
Structure
MolImage
Molecular Formula
C₂₁H₄₄BrNO₂
Molecular Mass
422.48356
Exact Mass
421.25554165
Charge
0
InChI
InChI=1S/C21H44NO2.BrH/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20(22(3,4)5)21(23)24-7-2;/h20H,6-19H2,1-5H3;1H/q+1;/p-1
InChIKey
FXQJFHYFOGHZTB-UHFFFAOYSA-M
Canonic Smiles
CCCCCCCCCCCCCCC([N+](C)(C)C)C(=O)OCC.[Br-]
Isomeric Smiles
[Br-].O=C(OCC)C(CCCCCCCCCCCCCC)[N+](C)(C)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.4346287
LogD (pH = 7.4)
2.4346287
Log P
2.4346287
Molar Refractivity
115.7339
Polarizability
41.652412
Polar Surface Area
26.3
Rotatable Bonds
17
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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