Molecule

ID:130783

General Information
Structure
MolImage
Molecular Formula
C₁₆H₈N₂Na₂O₈S₂
Molecular Mass
466.35286
Exact Mass
465.95174579
Charge
0
InChI
InChI=1S/C16H10N2O8S2.2Na/c19-15-9-5-7(27(21,22)23)1-3-11(9)17-13(15)14-16(20)10-6-8(28(24,25)26)2-4-12(10)18-14;;/h1-6,17-18H,(H,21,22,23)(H,24,25,26);;/q;2*+1/p-2/b14-13+;;
InChIKey
KHLVKKOJDHCJMG-QDBORUFSSA-L
Canonic Smiles
O=C1/C(=C/2\Nc3c(C2=O)cc(cc3)S(=O)(=O)[O-])/Nc2c1cc(cc2)S(=O)(=O)[O-].[Na+].[Na+]
Isomeric Smiles
c1cc2c(cc1S(=O)(=O)[O-])C(=O)/C(=C\1/C(=O)c3cc(ccc3N1)S(=O)(=O)[O-])/N2.[Na+].[Na+]
Calculated Properties
JChem
LogD (pH = 7.4)
-3.80
LogD (pH = 5.5)
-3.74
Log P
1.01
Rotatable Bonds
2
H Donor
2
H Acceptors
10
Lipinski's Rule of Five
true
Acid pKa
-2.83
Polar Surface Area
172.60
Polarizability
39.04
Molar Refractivity
99.04
LOG S
-3.34
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