Molecule

ID:105519

General Information
Structure
MolImage
Molecular Formula
C₄₅H₄₄N₃NaO₇S₂
Molecular Mass
825.96653
Exact Mass
825.25183704
Charge
0
InChI
InChI=1S/C45H45N3O7S2.Na/c1-4-47(31-33-9-7-11-43(29-33)56(49,50)51)40-23-15-36(16-24-40)45(35-13-19-38(20-14-35)46-39-21-27-42(28-22-39)55-6-3)37-17-25-41(26-18-37)48(5-2)32-34-10-8-12-44(30-34)57(52,53)54;/h7-30H,4-6,31-32H2,1-3H3,(H2,49,50,51,52,53,54);/q;+1/p-1
InChIKey
NKLPQNGYXWVELD-UHFFFAOYSA-M
Canonic Smiles
CCOc1ccc(cc1)Nc1ccc(cc1)/C(=C\1/C=C/C(=[N+](\Cc2cccc(c2)S(=O)(=O)[O-])/CC)/C=C1)/c1ccc(cc1)N(Cc1cccc(c1)S(=O)(=O)[O-])CC.[Na+]
Isomeric Smiles
[Na+].CCOc1ccc(Nc2ccc(cc2)/C(=C/2\C=C/C(=[N+](\CC)/Cc3cccc(c3)S(=O)(=O)[O-])/C=C2)/c2ccc(cc2)N(CC)Cc2cccc(c2)S(=O)(=O)[O-])cc1
Calculated Properties
JChem
Acid pKa
-2.2127464
H Acceptors
9
H Donor
1
LogD (pH = 5.5)
5.1838417
LogD (pH = 7.4)
5.0993123
Log P
4.8810997
Molar Refractivity
248.9973
Polarizability
87.853134
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
No Data Available
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Molecule Details
References
Bioactivity
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