Molecule

ID:108485

General Information
Structure
MolImage
Molecular Formula
C₂₆H₂₆N₆O₁₀S₂
Molecular Mass
646.64884
Exact Mass
646.11518306
Charge
0
InChI
InChI=1S/C26H20N4O10S2.2H3N/c31-21-9-7-17(11-23(21)33)27-29-19-5-3-15(25(13-19)41(35,36)37)1-2-16-4-6-20(14-26(16)42(38,39)40)30-28-18-8-10-22(32)24(34)12-18;;/h1-14,31-34H,(H,35,36,37)(H,38,39,40);2*1H3
InChIKey
BTVLOQLIWTZBDD-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(cc1O)/N=N/c1ccc(c(c1)S(=O)(=O)[O-])/C=C/c1ccc(cc1S(=O)(=O)[O-])/N=N/c1ccc(c(c1)O)O.[NH4+].[NH4+]
Isomeric Smiles
[NH4+].[NH4+].Oc1ccc(cc1O)/N=N/c1ccc(/C=C/c2ccc(cc2S(=O)(=O)[O-])/N=N/c2ccc(O)c(O)c2)c(c1)S(=O)(=O)[O-]
Calculated Properties
JChem
Acid pKa
-3.091202
H Acceptors
14
H Donor
4
LogD (pH = 5.5)
1.5176661
LogD (pH = 7.4)
1.3757138
Log P
2.384043
Molar Refractivity
157.076
Polarizability
57.576233
Polar Surface Area
244.76
Rotatable Bonds
8
Lipinski's Rule of Five
false
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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