Molecule

ID:103705

General Information
Structure
Molecular Formula
C₂₆H₁₆N₂Na₂O₉S₂
Molecular Mass
610.52278
Exact Mass
610.00926066
Charge
0
InChI
InChI=1S/C26H18N2O9S2.2Na/c29-21-13-20(27-14-8-10-16(11-9-14)38(32,33)34)24(28-15-4-3-5-17(12-15)39(35,36)37)23-22(21)25(30)18-6-1-2-7-19(18)26(23)31;;/h1-13,27-29H,(H,32,33,34)(H,35,36,37);;/q;2*+1/p-2
InChIKey
SNWKSPIFHCTHRU-UHFFFAOYSA-L
Canonic Smiles
O=C1c2c(Nc3cccc(c3)S(=O)(=O)[O-])c(Nc3ccc(cc3)S(=O)(=O)[O-])cc(c2C(=O)c2c1cccc2)O.[Na+].[Na+]
Isomeric Smiles
[Na+].[Na+].Oc1cc(Nc2ccc(cc2)S(=O)(=O)[O-])c(Nc2cccc(c2)S(=O)(=O)[O-])c2c1C(=O)c1ccccc1C2=O
Calculated Properties
JChem
Acid pKa
-3.3690996
H Acceptors
11
H Donor
3
LogD (pH = 5.5)
1.0539984
LogD (pH = 7.4)
1.0529542
Log P
1.73744
Molar Refractivity
139.1059
Polarizability
54.461422
Polar Surface Area
192.83
Rotatable Bonds
6
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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