Molecule

ID:103681

General Information
Structure
MolImage
Molecular Formula
C₁₄H₈N₂Na₂O₁₀S₂
Molecular Mass
474.33026
Exact Mass
473.94157503
Charge
0
InChI
InChI=1S/C14H10N2O10S2.2Na/c15-3-1-5(27(21,22)23)11(17)9-7(3)13(19)10-8(14(9)20)4(16)2-6(12(10)18)28(24,25)26;;/h1-2,17-18H,15-16H2,(H,21,22,23)(H,24,25,26);;/q;2*+1/p-2
InChIKey
WSALIDVQXCHFEG-UHFFFAOYSA-L
Canonic Smiles
Nc1cc(c(c2c1C(=O)c1c(C2=O)c(N)cc(c1O)S(=O)(=O)[O-])O)S(=O)(=O)[O-].[Na+].[Na+]
Isomeric Smiles
[Na+].[Na+].Nc1cc(c(O)c2c1C(=O)c1c(O)c(cc(N)c1C2=O)S(=O)(=O)[O-])S(=O)(=O)[O-]
Calculated Properties
JChem
Acid pKa
-4.288668
H Acceptors
12
H Donor
4
LogD (pH = 5.5)
-1.8052164
LogD (pH = 7.4)
-1.8368534
Log P
2.459052
Molar Refractivity
93.5152
Polarizability
36.23998
Polar Surface Area
241.04
Rotatable Bonds
2
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