Molecule

ID:105379

General Information
Structure
MolImage
Molecular Formula
C₆H₁₃Br₂N₃
Molecular Mass
286.99552
Exact Mass
284.94762143
Charge
0
InChI
InChI=1S/C6H11N3.2BrH/c1-5(7)2-6-3-8-4-9-6;;/h3-5H,2,7H2,1H3,(H,8,9);2*1H
InChIKey
RWHNAAABSGVRDT-UHFFFAOYSA-N
Canonic Smiles
CC(Cc1nc[nH]c1)N.Br.Br
Isomeric Smiles
Br.Br.CC(N)Cc1c[nH]cn1
Calculated Properties
JChem
Acid pKa
14.423421
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-3.923475
LogD (pH = 7.4)
-2.6216805
Log P
-0.2843961
Molar Refractivity
36.0822
Polarizability
14.113712
Polar Surface Area
54.7
Rotatable Bonds
2
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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