Molecule

ID:64016

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₉Br₂NO₃
Molecular Mass
421.12426
Exact Mass
418.97316747
Charge
0
InChI
InChI=1S/C15H18BrNO3.BrH/c1-2-20-14(19)15(16)8-9-17(11-13(15)18)10-12-6-4-3-5-7-12;/h3-7H,2,8-11H2,1H3;1H
InChIKey
BZXCZRYCYWUDAB-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C1(Br)CCN(CC1=O)Cc1ccccc1.Br
Isomeric Smiles
Br.C(OC(=O)C1(Br)CCN(Cc2ccccc2)CC1=O)C
Calculated Properties
JChem
Acid pKa
17.367933
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.8937507
LogD (pH = 7.4)
2.9063404
Log P
2.9065032
Molar Refractivity
80.332
Polarizability
31.257212
Polar Surface Area
46.61
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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