Molecule

ID:103867

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₇BrN₂O₃
Molecular Mass
339.26908
Exact Mass
338.12050473
Charge
0
InChI
InChI=1S/C13H26N2O3.BrH/c1-8(2)6-10(14)12(16)15-11(7-9(3)4)13(17)18-5;/h8-11H,6-7,14H2,1-5H3,(H,15,16);1H
InChIKey
QIPBCIHWFATZOF-UHFFFAOYSA-N
Canonic Smiles
COC(=O)C(NC(=O)C(CC(C)C)N)CC(C)C.Br
Isomeric Smiles
Br.COC(=O)C(CC(C)C)NC(=O)C(N)CC(C)C
Calculated Properties
JChem
Acid pKa
12.722209
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.1400418
LogD (pH = 7.4)
0.4728908
Log P
1.538884
Molar Refractivity
69.911
Polarizability
28.183666
Polar Surface Area
81.42
Rotatable Bonds
8
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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