Molecule

ID:105558

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₃N₃O₉S₂
Molecular Mass
467.42982
Exact Mass
467.00932101
Charge
0
InChI
InChI=1S/C10H8O6S2.C7H6N3O3/c11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16;1-13-7-4-5(10(11)12)2-3-6(7)9-8/h1-6H,(H,11,12,13)(H,14,15,16);2-4H,1H3/q;+1/p-1
InChIKey
AXKAZKNOUOFMLN-UHFFFAOYSA-M
Canonic Smiles
[O-]S(=O)(=O)c1cccc2c1cccc2S(=O)(=O)O.COc1cc(ccc1[N+]#N)[N+](=O)[O-]
Isomeric Smiles
COc1cc(ccc1[N+]#N)[N+](=O)[O-].OS(=O)(=O)c1cccc2c1cccc2S(=O)(=O)[O-]
Calculated Properties
JChem
LogD (pH = 7.4)
-3.43
LogD (pH = 5.5)
-3.43
Log P
1.32
Rotatable Bonds
4
H Donor
1
H Acceptors
6
Lipinski's Rule of Five
true
Acid pKa
-2.72
Polar Surface Area
111.57
Polarizability
25.23
Molar Refractivity
62.63
LOG S
-2.68
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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