Molecule

ID:109873

General Information
Structure
MolImage
Molecular Formula
C₂₅H₂₇N₂NaO₆S₂
Molecular Mass
538.61145
Exact Mass
538.12082288
Charge
0
InChI
InChI=1S/C25H28N2O6S2.Na/c1-5-26-22-11-7-18(13-16(22)3)25(19-8-12-23(27-6-2)17(4)14-19)21-10-9-20(34(28,29)30)15-24(21)35(31,32)33;/h7-15,26H,5-6H2,1-4H3,(H,28,29,30)(H,31,32,33);/q;+1/p-1
InChIKey
VVLFAAMTGMGYBS-UHFFFAOYSA-M
Canonic Smiles
CC/N=C/1\C=C/C(=C(\c2ccc(cc2S(=O)(=O)O)S(=O)(=O)[O-])/c2ccc(c(c2)C)NCC)/C=C1C.[Na+]
Isomeric Smiles
[Na+].CCNc1ccc(cc1C)/C(=C\1/C=C/C(=N\CC)/C(=C1)C)/c1ccc(cc1S(=O)(=O)O)S(=O)(=O)[O-]
Calculated Properties
JChem
Acid pKa
-2.6180563
H Acceptors
8
H Donor
2
LogD (pH = 5.5)
0.94817394
LogD (pH = 7.4)
-0.30510527
Log P
2.227646
Molar Refractivity
150.2477
Polarizability
53.342365
Polar Surface Area
135.96
Rotatable Bonds
7
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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