Molecule

ID:110280

General Information
Structure
MolImage
Molecular Formula
C₃₉H₄₀N₃NaO₆S₂
Molecular Mass
733.87117
Exact Mass
733.2256223
Charge
0
InChI
InChI=1S/C39H41N3O6S2.Na/c1-5-41(27-29-9-7-11-37(25-29)49(43,44)45)35-21-15-32(16-22-35)39(31-13-19-34(20-14-31)40(3)4)33-17-23-36(24-18-33)42(6-2)28-30-10-8-12-38(26-30)50(46,47)48;/h7-26H,5-6,27-28H2,1-4H3,(H-,43,44,45,46,47,48);/q;+1/p-1
InChIKey
AXMCIYLNKNGNOT-UHFFFAOYSA-M
Canonic Smiles
CC/[N+](=C/1\C=C/C(=C(/c2ccc(cc2)N(Cc2cccc(c2)S(=O)(=O)[O-])CC)\c2ccc(cc2)N(C)C)/C=C1)/Cc1cccc(c1)S(=O)(=O)[O-].[Na+]
Isomeric Smiles
[Na+].CCN(Cc1cccc(c1)S(=O)(=O)[O-])c1ccc(cc1)/C(=C\1/C=C/C(=[N+](\CC)/Cc2cccc(c2)S(=O)(=O)[O-])/C=C1)/c1ccc(cc1)N(C)C
Calculated Properties
JChem
Acid pKa
-2.2127023
H Acceptors
8
H Donor
0
LogD (pH = 5.5)
4.063751
LogD (pH = 7.4)
3.5799508
Log P
2.5170257
Molar Refractivity
223.7279
Polarizability
77.584816
Polar Surface Area
123.89
Rotatable Bonds
12
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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