Molecule

ID:104266

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₀Br₂N₄O₃
Molecular Mass
428.1202
Exact Mass
425.99021452
Charge
0
InChI
InChI=1S/C12H18N4O3.2BrH/c13-8-2-1-3-11(14)12(17)15-9-4-6-10(7-5-9)16(18)19;;/h4-7,11H,1-3,8,13-14H2,(H,15,17);2*1H/t11-;;/m0../s1
InChIKey
OGBCOCPRBXZLNA-IDMXKUIJSA-N
Canonic Smiles
NCCCC[C@@H](C(=O)Nc1ccc(cc1)[N+](=O)[O-])N.Br.Br
Isomeric Smiles
Br.Br.NCCCC[C@H](N)C(=O)Nc1ccc(cc1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
12.701343
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-4.9476542
LogD (pH = 7.4)
-2.8702586
Log P
0.66367406
Molar Refractivity
73.4115
Polarizability
27.510038
Polar Surface Area
126.96
Rotatable Bonds
7
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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