Molecule

ID:105982

General Information
Structure
MolImage
Molecular Formula
C₂₂H₁₂N₄Na₄O₁₄S₄
Molecular Mass
776.56816
Exact Mass
775.88236221
Charge
0
InChI
InChI=1S/C22H16N4O14S4.4Na/c27-21-18-11(9-16(43(35,36)37)19(21)25-23-12-5-1-3-7-14(12)41(29,30)31)10-17(44(38,39)40)20(22(18)28)26-24-13-6-2-4-8-15(13)42(32,33)34;;;;/h1-10,27-28H,(H,29,30,31)(H,32,33,34)(H,35,36,37)(H,38,39,40);;;;/q;4*+1/p-4
InChIKey
FCMRBZBGGXLKBC-UHFFFAOYSA-J
Canonic Smiles
Oc1c2c(cc(c1/N=N/c1ccccc1S(=O)(=O)[O-])S(=O)(=O)[O-])cc(c(c2O)/N=N/c1ccccc1S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
Isomeric Smiles
[Na+].[Na+].[Na+].[Na+].Oc1c(/N=N/c2ccccc2S(=O)(=O)[O-])c(cc2c1c(O)c(/N=N/c1ccccc1S(=O)(=O)[O-])c(c2)S(=O)(=O)[O-])S(=O)(=O)[O-]
Calculated Properties
JChem
Acid pKa
-3.2960885
H Acceptors
18
H Donor
2
LogD (pH = 5.5)
-5.614601
LogD (pH = 7.4)
-5.6157365
Log P
-4.990118
Molar Refractivity
153.1112
Polarizability
59.995693
Polar Surface Area
318.7
Rotatable Bonds
8
Lipinski's Rule of Five
false
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