Molecule

ID:105921

General Information
Structure
MolImage
Molecular Formula
C₃₀H₂₆N₄Na₂O₈S₂
Molecular Mass
680.65898
Exact Mass
680.09874437
Charge
0
InChI
InChI=1S/C30H28N4O8S2.2Na/c1-3-41-27-15-11-23(12-16-27)31-33-25-9-7-21(29(19-25)43(35,36)37)5-6-22-8-10-26(20-30(22)44(38,39)40)34-32-24-13-17-28(18-14-24)42-4-2;;/h5-20H,3-4H2,1-2H3,(H,35,36,37)(H,38,39,40);;/q;2*+1/p-2/b6-5+,33-31?,34-32?;;
InChIKey
YQMJDPHTMKUEHG-ZNBXPSQRSA-L
Canonic Smiles
CCOc1ccc(cc1)/N=N/c1ccc(c(c1)S(=O)(=O)[O-])/C=C/c1ccc(cc1S(=O)(=O)[O-])/N=N/c1ccc(cc1)OCC.[Na+].[Na+]
Isomeric Smiles
CCOc1ccc(cc1)/N=N/c1ccc(/C=C/c2ccc(cc2S(=O)(=O)[O-])/N=N/c2ccc(cc2)OCC)c(c1)S(=O)(=O)[O-].[Na+].[Na+]
Calculated Properties
JChem
Acid pKa
-4.1889844
H Acceptors
12
H Donor
0
LogD (pH = 5.5)
3.1321824
LogD (pH = 7.4)
3.1321638
Log P
4.126877
Molar Refractivity
171.576
Polarizability
63.731327
Polar Surface Area
182.3
Rotatable Bonds
12
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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