Molecule

ID:121040

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃Br₂N₃
Molecular Mass
347.04902
Exact Mass
344.94762143
Charge
0
InChI
InChI=1S/C11H12BrN3.BrH/c1-9-13-11(12)14-15(9)8-7-10-5-3-2-4-6-10;/h2-6H,7-8H2,1H3;1H
InChIKey
GCGJCGVMMOXLJU-UHFFFAOYSA-N
Canonic Smiles
Brc1nn(c(n1)C)CCc1ccccc1.Br
Isomeric Smiles
n1c(nn(c1C)CCc1ccccc1)Br.Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.9093792
LogD (pH = 7.4)
2.9093883
Log P
2.9093883
Molar Refractivity
76.0413
Polarizability
24.03381
Polar Surface Area
30.71
Rotatable Bonds
3
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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