Molecule

ID:111037

General Information
Structure
MolImage
Molecular Formula
C₃₇H₃₅N₂NaO₆S₂
Molecular Mass
690.80337
Exact Mass
690.18342313
Charge
0
InChI
InChI=1S/C37H36N2O6S2.Na/c1-3-38(26-28-10-8-14-35(24-28)46(40,41)42)33-20-16-31(17-21-33)37(30-12-6-5-7-13-30)32-18-22-34(23-19-32)39(4-2)27-29-11-9-15-36(25-29)47(43,44)45;/h5-25H,3-4,26-27H2,1-2H3,(H-,40,41,42,43,44,45);/q;+1/p-1
InChIKey
XKTMIJODWOEBKO-UHFFFAOYSA-M
Canonic Smiles
CC/[N+](=C/1\C=C/C(=C(/c2ccc(cc2)N(Cc2cccc(c2)S(=O)(=O)[O-])CC)\c2ccccc2)/C=C1)/Cc1cccc(c1)S(=O)(=O)[O-].[Na+]
Isomeric Smiles
[Na+].CCN(Cc1cc(ccc1)S(=O)(=O)[O-])c1ccc(cc1)/C(=C\1/C=C/C(=[N+](\CC)/Cc2cc(ccc2)S(=O)(=O)[O-])/C=C1)/c1ccccc1
Calculated Properties
JChem
Acid pKa
-2.2130163
H Acceptors
7
H Donor
0
LogD (pH = 5.5)
3.5431767
LogD (pH = 7.4)
3.4602246
Log P
4.7784247
Molar Refractivity
209.2993
Polarizability
72.7633
Polar Surface Area
120.65
Rotatable Bonds
11
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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