Molecule

ID:133152

General Information
Structure
MolImage
Molecular Formula
C₂₄H₁₈Cl₂N₄O₆S₂
Molecular Mass
593.45892
Exact Mass
592.00448168
Charge
0
InChI
InChI=1S/C10H8O6S2.2C7H6ClN2/c11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16;2*1-5-4-6(8)2-3-7(5)10-9/h1-6H,(H,11,12,13)(H,14,15,16);2*2-4H,1H3/q;2*+1/p-2
InChIKey
PSAWWJOJWWUTJJ-UHFFFAOYSA-L
Canonic Smiles
[O-]S(=O)(=O)c1cccc2c1cccc2S(=O)(=O)[O-].N#[N+]c1ccc(cc1C)Cl.N#[N+]c1ccc(cc1C)Cl
Isomeric Smiles
Cc1cc(ccc1[N+]#N)Cl.Cc1cc(ccc1[N+]#N)Cl.c1cc2c(cccc2S(=O)(=O)[O-])c(c1)S(=O)(=O)[O-]
Calculated Properties
JChem
Acid pKa
-2.7168899
H Acceptors
6
H Donor
0
LogD (pH = 5.5)
-3.4282577
LogD (pH = 7.4)
-3.4282615
Log P
1.324536
Molar Refractivity
61.5098
Polarizability
26.890236
Polar Surface Area
114.4
Rotatable Bonds
2
Lipinski's Rule of Five
false
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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