Molecule

ID:105656

General Information
Structure
MolImage
Molecular Formula
C₆H₁₂Br₂N₄S
Molecular Mass
332.05928
Exact Mass
329.9149414
Charge
0
InChI
InChI=1S/C6H10N4S.2BrH/c7-6(8)11-2-1-5-3-9-4-10-5;;/h3-4H,1-2H2,(H3,7,8)(H,9,10);2*1H
InChIKey
DOBOYMKCRRLTRF-UHFFFAOYSA-N
Canonic Smiles
NC(=N)SCCc1c[nH]cn1.Br.Br
Isomeric Smiles
Br.Br.NC(=N)SCCc1c[nH]cn1
Calculated Properties
JChem
LogD (pH = 7.4)
-2.26
LogD (pH = 5.5)
-3.03
Log P
-0.91
Rotatable Bonds
4
H Donor
3
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
15.12
Polar Surface Area
78.55
Polarizability
17.78
Molar Refractivity
56.77
LOG S
-1.66
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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