Molecule

ID:104145

General Information
Structure
MolImage
Molecular Formula
C₂₂H₁₄N₄Na₂O₇S₂
Molecular Mass
556.4787
Exact Mass
556.00992937
Charge
0
InChI
InChI=1S/C22H16N4O7S2.2Na/c27-20-12-5-14-3-1-2-4-18(14)22(20)26-25-19-11-8-16(13-21(19)35(31,32)33)24-23-15-6-9-17(10-7-15)34(28,29)30;;/h1-13,27H,(H,28,29,30)(H,31,32,33);;/q;2*+1/p-2
InChIKey
VVAVKBBTPWYADW-UHFFFAOYSA-L
Canonic Smiles
Oc1ccc2c(c1N=Nc1ccc(cc1S(=O)(=O)[O-])N=Nc1ccc(cc1)S(=O)(=O)[O-])cccc2.[Na+].[Na+]
Isomeric Smiles
[Na+].[Na+].Oc1ccc2ccccc2c1/N=N/c1c(cc(cc1)/N=N/c1ccc(cc1)S(=O)(=O)[O-])S(=O)(=O)[O-]
Calculated Properties
JChem
LogD (pH = 7.4)
1.08
LogD (pH = 5.5)
1.08
Log P
1.63
Rotatable Bonds
6
H Donor
1
H Acceptors
11
Lipinski's Rule of Five
false
Acid pKa
-5.01
Polar Surface Area
184.07
Polarizability
49.74
Molar Refractivity
132.13
LOG S
-5.85
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation