Molecule

ID:105701

General Information
Structure
MolImage
Molecular Formula
C₂₇H₃₁N₂NaO₆S₂
Molecular Mass
566.66461
Exact Mass
566.152123
Charge
0
InChI
InChI=1S/C27H32N2O6S2.Na/c1-5-28(6-2)22-13-9-20(10-14-22)27(21-11-15-23(16-12-21)29(7-3)8-4)25-18-17-24(36(30,31)32)19-26(25)37(33,34)35;/h9-19H,5-8H2,1-4H3,(H-,30,31,32,33,34,35);/q;+1/p-1
InChIKey
SJEYSFABYSGQBG-UHFFFAOYSA-M
Canonic Smiles
CC[N+](=C1C=C/C(=C(\c2ccc(cc2S(=O)(=O)[O-])S(=O)(=O)[O-])/c2ccc(cc2)N(CC)CC)/C=C1)CC.[Na+]
Isomeric Smiles
[Na+].CCN(CC)c1ccc(cc1)/C(=C\1/C=CC(=[N+](CC)CC)C=C1)/c1ccc(cc1S(=O)(=O)[O-])S(=O)(=O)[O-]
Calculated Properties
JChem
Acid pKa
-2.5209832
H Acceptors
7
H Donor
0
LogD (pH = 5.5)
1.6925533
LogD (pH = 7.4)
0.7935479
Log P
2.048843
Molar Refractivity
169.5713
Polarizability
57.287685
Polar Surface Area
120.65
Rotatable Bonds
9
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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