Molecule

ID:103224

General Information
Structure
MolImage
Molecular Formula
C₃₃H₂₂N₈Na₄O₁₅S₄
Molecular Mass
990.79146
Exact Mass
989.96782317
Charge
0
InChI
InChI=1S/C33H26N8O15S4.4Na/c34-21-5-1-15-9-19(57(45,46)47)13-25(42)29(15)31(21)40-38-23-7-3-17(11-27(23)59(51,52)53)36-33(44)37-18-4-8-24(28(12-18)60(54,55)56)39-41-32-22(35)6-2-16-10-20(58(48,49)50)14-26(43)30(16)32;;;;/h1-14,42-43H,34-35H2,(H2,36,37,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56);;;;/q;4*+1/p-4
InChIKey
ZXRQHEAKVNYRIS-UHFFFAOYSA-J
Canonic Smiles
O=C(Nc1ccc(c(c1)S(=O)(=O)[O-])/N=N/c1c(N)ccc2c1c(O)cc(c2)S(=O)(=O)[O-])Nc1ccc(c(c1)S(=O)(=O)[O-])/N=N/c1c(N)ccc2c1c(O)cc(c2)S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
Isomeric Smiles
[Na+].[Na+].[Na+].[Na+].Nc1ccc2cc(cc(O)c2c1/N=N/c1c(cc(NC(=O)Nc2cc(c(cc2)/N=N/c2c3c(O)cc(cc3ccc2N)S(=O)(=O)[O-])S(=O)(=O)[O-])cc1)S(=O)(=O)[O-])S(=O)(=O)[O-]
Calculated Properties
JChem
Acid pKa
-3.0479875
H Acceptors
21
H Donor
6
LogD (pH = 5.5)
-5.1462317
LogD (pH = 7.4)
-5.6446233
Log P
4.3680406
Molar Refractivity
218.957
Polarizability
83.36801
Polar Surface Area
411.87
Rotatable Bonds
10
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
References
Bioactivity
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