Molecule

ID:80074

General Information
Structure
MolImage
Molecular Formula
C₂₂H₁₇Br₂NO₄
Molecular Mass
519.18268
Exact Mass
516.95243203
Charge
0
InChI
InChI=1S/C22H17Br2NO4/c23-20(16-10-12-17(13-11-16)25(27)28)21(24)22(26)18-8-4-5-9-19(18)29-14-15-6-2-1-3-7-15/h1-13,20-21H,14H2
InChIKey
YVYLOBHOFGAWEU-UHFFFAOYSA-N
Canonic Smiles
BrC(C(=O)c1ccccc1OCc1ccccc1)C(c1ccc(cc1)[N+](=O)[O-])Br
Isomeric Smiles
[N+](=O)(c1ccc(cc1)C(C(C(=O)c1ccccc1OCc1ccccc1)Br)Br)[O-]
Calculated Properties
JChem
Acid pKa
14.087388
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
6.6067
LogD (pH = 7.4)
6.6067
Log P
6.6067
Molar Refractivity
118.9529
Polarizability
44.920628
Polar Surface Area
72.12
Rotatable Bonds
8
Lipinski's Rule of Five
false
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
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References
Bioactivity
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