Molecule

ID:110282

General Information
Structure
MolImage
Molecular Formula
C₃₅H₂₅N₅Na₂O₉S₃
Molecular Mass
801.77564
Exact Mass
801.06097897
Charge
0
InChI
InChI=1S/C35H27N5O9S3.2Na/c1-22-2-16-30(17-3-22)52(47,48)49-29-14-12-28(13-15-29)38-37-26-8-4-23(5-9-26)24-6-10-27(11-7-24)39-40-35-32-19-18-31(50(41,42)43)20-25(32)21-33(34(35)36)51(44,45)46;;/h2-21H,36H2,1H3,(H,41,42,43)(H,44,45,46);;/q;2*+1/p-2
InChIKey
NJXPQVNXQNPYRT-UHFFFAOYSA-L
Canonic Smiles
Cc1ccc(cc1)S(=O)(=O)Oc1ccc(cc1)/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1c2ccc(cc2cc(c1N)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
Isomeric Smiles
[Na+].[Na+].Cc1ccc(cc1)S(=O)(=O)Oc1ccc(cc1)/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1c2ccc(cc2cc(c1N)S(=O)(=O)[O-])S(=O)(=O)[O-]
Calculated Properties
JChem
Acid pKa
-4.2407336
H Acceptors
13
H Donor
1
LogD (pH = 5.5)
3.9320848
LogD (pH = 7.4)
3.9320726
Log P
4.9296236
Molar Refractivity
199.908
Polarizability
77.53026
Polar Surface Area
233.23
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
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Molecule Details
References
Bioactivity
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