Molecule

ID:106684

General Information
Structure
MolImage
Molecular Formula
C₂₅H₂₇N₂NaO₆S₂
Molecular Mass
538.61145
Exact Mass
538.12082288
Charge
0
InChI
InChI=1S/C25H28N2O6S2.Na/c1-4-26-23-9-5-19(13-17(23)2)11-12-27-24-10-6-20(14-18(24)3)15-21-7-8-22(34(28,29)30)16-25(21)35(31,32)33;/h5-10,13-16,26H,4,11-12H2,1-3H3,(H,28,29,30)(H,31,32,33);/q;+1/p-1
InChIKey
UQGVMAOBDMCVOQ-UHFFFAOYSA-M
Canonic Smiles
CCNc1ccc(cc1C)CC/N=C\1/C=C/C(=C/c2ccc(cc2S(=O)(=O)O)S(=O)(=O)[O-])/C=C1C.[Na+]
Isomeric Smiles
[Na+].CCNc1ccc(CC/N=C\2/C=C/C(=C/c3ccc(cc3S(=O)(=O)O)S(=O)(=O)[O-])/C=C2C)cc1C
Calculated Properties
JChem
Acid pKa
-2.849619
H Acceptors
8
H Donor
2
LogD (pH = 5.5)
1.6411133
LogD (pH = 7.4)
-0.009805558
Log P
2.4512079
Molar Refractivity
141.314
Polarizability
53.276287
Polar Surface Area
135.96
Rotatable Bonds
8
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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