Molecule

ID:91983

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₀Br₂N₆O₄S
Molecular Mass
552.2408
Exact Mass
549.96334815
Charge
0
InChI
InChI=1S/2C8H10BrN3.H2O4S/c2*9-7-3-1-2-6(4-7)5-12-8(10)11;1-5(2,3)4/h2*1-4H,5H2,(H4,10,11,12);(H2,1,2,3,4)
InChIKey
XSQAXAFTHFSOLL-UHFFFAOYSA-N
Canonic Smiles
[O-]S(=O)(=O)[O-].Brc1cccc(c1)C/N=C(/[NH2+])\N.Brc1cccc(c1)C/N=C(/[NH2+])\N
Isomeric Smiles
[O-]S(=O)(=O)[O-].N/C(=N\Cc1cccc(Br)c1)/[NH2+].N/C(=N\Cc1cccc(Br)c1)/[NH2+]
Calculated Properties
JChem
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-0.93525124
LogD (pH = 7.4)
-0.9240438
Log P
1.4800628
Molar Refractivity
63.8688
Polarizability
20.127369
Polar Surface Area
66.02
Rotatable Bonds
4
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Synonyms
3-Bromobenzylguanidinium hemisulphate
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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