Molecule

ID:133807

General Information
Structure
MolImage
Molecular Formula
C₃₂H₃₈N₈O₁₀S₂
Molecular Mass
758.82172
Exact Mass
758.21523146
Charge
0
InChI
InChI=1S/2C12H10N2O4S.C8H18N4O2/c2*15-11-5-1-9(2-6-11)13-14-10-3-7-12(8-4-10)19(16,17)18;1-10-8(11-2)12-5-3-4-6(9)7(13)14/h2*1-8,15H,(H,16,17,18);6H,3-5,9H2,1-2H3,(H,13,14)(H2,10,11,12)/b2*14-13+;/t;;6-/m..0/s1
InChIKey
HISUXCNNXYEHER-YJSASASGSA-N
Canonic Smiles
Oc1ccc(cc1)/N=N/c1ccc(cc1)S(=O)(=O)O.Oc1ccc(cc1)/N=N/c1ccc(cc1)S(=O)(=O)O.CNC(=NCCC[C@@H](C(=O)O)N)NC
Isomeric Smiles
CNC(=NCCC[C@H](N)C(=O)O)NC.c1c(ccc(c1)O)/N=N/c1ccc(cc1)S(=O)(=O)O.c1c(ccc(c1)O)/N=N/c1ccc(cc1)S(=O)(=O)O
Calculated Properties
JChem
Acid pKa
-2.6949127
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
0.87956494
LogD (pH = 7.4)
0.8398681
Log P
1.3733613
Molar Refractivity
72.9804
Polarizability
26.806908
Polar Surface Area
99.32
Rotatable Bonds
11
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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