Molecule

ID:112874

General Information
Structure
MolImage
Molecular Formula
C₄₄H₅₀N₄Na₄O₂₄S₄
Molecular Mass
1239.09928
Exact Mass
1238.12885962
Charge
0
InChI
InChI=1S/C44H30N4O12S4.4Na.12H2O/c49-61(50,51)29-9-1-25(2-10-29)41-33-17-19-35(45-33)42(26-3-11-30(12-4-26)62(52,53)54)37-21-23-39(47-37)44(28-7-15-32(16-8-28)64(58,59)60)40-24-22-38(48-40)43(36-20-18-34(41)46-36)27-5-13-31(14-6-27)63(55,56)57;;;;;;;;;;;;;;;;/h1-24,45,48H,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60);;;;;12*1H2/q;4*+1;;;;;;;;;;;;/p-4/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;;;;;;;;;;;;;;;;
InChIKey
STYHVYFZXMZUMU-RZZMDLKVSA-J
Canonic Smiles
[O-]S(=O)(=O)c1ccc(cc1)/C/1=C/2\C=CC(=N2)/C(=c\2/cc/c(=C(/C3=N/C(=C(\c4[nH]c1cc4)/c1ccc(cc1)S(=O)(=O)[O-])/C=C3)\c1ccc(cc1)S(=O)(=O)[O-])/[nH]2)/c1ccc(cc1)S(=O)(=O)[O-].O.O.O.O.O.O.O.O.O.O.O.O.[Na+].[Na+]
Isomeric Smiles
O.O.O.O.O.O.O.O.O.O.O.O.[Na+].[Na+].[Na+].[Na+].[O-]S(=O)(=O)c1ccc(cc1)/C/1=c\2/[nH]/c(=C(/c3ccc(cc3)S(=O)(=O)[O-])\C3=N/C(=C(\c4ccc([nH]4)/C(=C\4/C=CC1=N4)/c1ccc(cc1)S(=O)(=O)[O-])/c1ccc(cc1)S(=O)(=O)[O-])/C=C3)/cc2
Calculated Properties
JChem
Acid pKa
-2.1030264
H Acceptors
14
H Donor
2
LogD (pH = 5.5)
-1.668964
LogD (pH = 7.4)
-1.5625443
Log P
0.0788194
Molar Refractivity
231.0046
Polarizability
102.568504
Polar Surface Area
286.16
Rotatable Bonds
8
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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