Molecule
ID:80229
General Information
Molecular Formula
C₂₀H₃₂Br₂N₈
Molecular Mass
544.32968
Exact Mass
542.11166706
Charge
0
InChI
InChI=1S/C20H32N8.2BrH/c1-2-20(6-28-16-24-10-25(17-28)12-26(11-24)18-28)4-3-19(1)5-27-13-21-7-22(14-27)9-23(8-21)15-27;;/h1-4H,5-18H2;2*1H/q+2;;/p-2
InChIKey
SIANNNOLTGFOBJ-UHFFFAOYSA-L
Canonic Smiles
C1N2CN3CN1C[N+](C2)(C3)Cc1ccc(cc1)C[N+]12CN3CN(C2)CN(C1)C3.[Br-].[Br-]
Isomeric Smiles
[N+]12(CN3CN(C1)CN(C2)C3)Cc1ccc(cc1)C[N+]12CN3CN(C1)CN(C2)C3.[Br-].[Br-]
Calculated Properties
JChem
Acid pKa
17.793694
H Acceptors
6
H Donor
0
LogD (pH = 5.5)
-6.0647054
LogD (pH = 7.4)
-6.064705
Log P
-6.064705
Molar Refractivity
128.9852
Polarizability
43.809464
Polar Surface Area
19.44
Rotatable Bonds
4
Lipinski's Rule of Five
false
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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