Molecule

ID:133812

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₄BrN₃O₂
Molecular Mass
358.27396
Exact Mass
357.10518902
Charge
0
InChI
InChI=1S/C15H23N3O2.BrH/c1-10(2)8-13(14(17)19)18-15(20)12(16)9-11-6-4-3-5-7-11;/h3-7,10,12-13H,8-9,16H2,1-2H3,(H2,17,19)(H,18,20);1H
InChIKey
SBFSMRHQAGKROZ-UHFFFAOYSA-N
Canonic Smiles
NC(C(=O)NC(C(=O)N)CC(C)C)Cc1ccccc1.Br
Isomeric Smiles
CC(C)CC(C(=O)N)NC(=O)C(Cc1ccccc1)N.Br
Calculated Properties
JChem
Acid pKa
12.848279
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-1.1625501
LogD (pH = 7.4)
0.506775
Log P
0.9882636
Molar Refractivity
77.9095
Polarizability
30.843588
Polar Surface Area
98.21
Rotatable Bonds
7
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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