Molecule

ID:130801

General Information
Structure
MolImage
Molecular Formula
C₄₇H₄₈N₃NaO₇S₂
Molecular Mass
854.01969
Exact Mass
853.28313717
Charge
0
InChI
InChI=1S/C47H49N3O7S2.Na/c1-6-49(31-35-11-9-13-43(29-35)58(51,52)53)40-21-25-45(33(4)27-40)47(37-15-17-38(18-16-37)48-39-19-23-42(24-20-39)57-8-3)46-26-22-41(28-34(46)5)50(7-2)32-36-12-10-14-44(30-36)59(54,55)56;/h9-30H,6-8,31-32H2,1-5H3,(H2,51,52,53,54,55,56);/q;+1/p-1
InChIKey
RWVGQQGBQSJDQV-UHFFFAOYSA-M
Canonic Smiles
CCOc1ccc(cc1)Nc1ccc(cc1)/C(=C\1/C=C/C(=[N+](\Cc2cccc(c2)S(=O)(=O)[O-])/CC)/C=C1C)/c1ccc(cc1C)N(Cc1cccc(c1)S(=O)(=O)[O-])CC.[Na+]
Isomeric Smiles
CCN(Cc1cccc(c1)S(=O)(=O)[O-])c1ccc(c(c1)C)/C(=C/1\C=C/C(=[N+](/CC)\Cc2cccc(c2)S(=O)(=O)[O-])/C=C1C)/c1ccc(cc1)Nc1ccc(cc1)OCC.[Na+]
Calculated Properties
JChem
Acid pKa
-2.257481
H Acceptors
9
H Donor
1
LogD (pH = 5.5)
5.9814496
LogD (pH = 7.4)
5.8567667
Log P
5.644339
Molar Refractivity
258.3205
Polarizability
91.46038
Polar Surface Area
141.91
Rotatable Bonds
15
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
References
Bioactivity
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