Molecule

ID:92321

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉Br₂N₃O₂
Molecular Mass
409.11686
Exact Mass
406.98440086
Charge
0
InChI
InChI=1S/C13H19BrN3O2.BrH/c1-8-10(6-14)15-11(7-17(3,4)5)9(2)13(19)16(15)12(8)18;/h6-7H2,1-5H3;1H/q+1;/p-1
InChIKey
FCRPMMVPBVOKQS-UHFFFAOYSA-M
Canonic Smiles
BrCc1n2c(C[N+](C)(C)C)c(c(=O)n2c(=O)c1C)C.[Br-]
Isomeric Smiles
Cc1c(n2c(c(c(=O)n2c1=O)C)CBr)C[N+](C)(C)C.[Br-]
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
-3.3919451
LogD (pH = 7.4)
-3.3919451
Log P
-3.3919451
Molar Refractivity
90.9681
Polarizability
29.399416
Polar Surface Area
40.62
Rotatable Bonds
3
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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