Molecule

ID:103717

General Information
Structure
MolImage
Molecular Formula
C₃₇H₂₇N₃Na₂O₉S₃
Molecular Mass
799.79952
Exact Mass
799.07048102
Charge
0
InChI
InChI=1S/C37H29N3O9S3.2Na/c41-50(42,43)34-19-13-31(14-20-34)38-28-7-1-25(2-8-28)37(26-3-9-29(10-4-26)39-32-15-21-35(22-16-32)51(44,45)46)27-5-11-30(12-6-27)40-33-17-23-36(24-18-33)52(47,48)49;;/h1-24,38-39H,(H,41,42,43)(H,44,45,46)(H,47,48,49);;/q;2*+1/p-2
InChIKey
MCPLVIGCWWTHFH-UHFFFAOYSA-L
Canonic Smiles
[O-]S(=O)(=O)c1ccc(cc1)/N=C/1\C=C/C(=C(/c2ccc(cc2)Nc2ccc(cc2)S(=O)(=O)O)\c2ccc(cc2)Nc2ccc(cc2)S(=O)(=O)[O-])/C=C1.[Na+].[Na+]
Isomeric Smiles
[Na+].[Na+].OS(=O)(=O)c1ccc(Nc2ccc(cc2)/C(=C/2\C=C/C(=N/c3ccc(cc3)S(=O)(=O)[O-])/C=C2)/c2ccc(Nc3ccc(cc3)S(=O)(=O)[O-])cc2)cc1
Calculated Properties
JChem
Acid pKa
-3.611182
H Acceptors
12
H Donor
3
LogD (pH = 5.5)
2.4303417
LogD (pH = 7.4)
2.3301487
Log P
3.8929586
Molar Refractivity
209.4234
Polarizability
76.75807
Polar Surface Area
205.19
Rotatable Bonds
10
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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