Molecule

ID:130886

General Information
Structure
MolImage
Molecular Formula
C₁₆H₈N₄Na₂O₈S₂
Molecular Mass
494.36626
Exact Mass
493.9578938
Charge
0
InChI
InChI=1S/C16H10N4O8S2.2Na/c21-29(22,23)12-6-4-10(27-12)14-15(11-5-7-13(28-11)30(24,25)26)19-20-16(18-14)9-3-1-2-8-17-9;;/h1-8H,(H,21,22,23)(H,24,25,26);;/q;2*+1/p-2
InChIKey
IVLSEFOVPQFJBB-UHFFFAOYSA-L
Canonic Smiles
[O-]S(=O)(=O)c1ccc(o1)c1nc(nnc1c1ccc(o1)S(=O)(=O)[O-])c1ccccn1.[Na+].[Na+]
Isomeric Smiles
c1ccnc(c1)c1nc(c(nn1)c1ccc(o1)S(=O)(=O)[O-])c1ccc(o1)S(=O)(=O)[O-].[Na+].[Na+]
Calculated Properties
JChem
Acid pKa
-2.9679337
H Acceptors
10
H Donor
0
LogD (pH = 5.5)
-4.045233
LogD (pH = 7.4)
-4.0452256
Log P
-4.0246944
Molar Refractivity
107.2862
Polarizability
41.85516
Polar Surface Area
192.24
Rotatable Bonds
5
Lipinski's Rule of Five
true
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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