Molecule

ID:132865

General Information
Structure
MolImage
Molecular Formula
C₂₄H₂₀N₄NaO₇S₂
Molecular Mass
563.55797
Exact Mass
563.06711028
Charge
0
InChI
InChI=1S/C24H20N4O7S2.Na/c1-14-12-17(25-26-20-10-8-18(13-15(20)2)36(30,31)32)7-9-19(14)27-28-24-21(29)11-6-16-4-3-5-22(23(16)24)37(33,34)35;/h3-13,29H,1-2H3,(H,30,31,32)(H,33,34,35);/b26-25+,28-27+;
InChIKey
JYSANNNVNOQFAN-UFVBRFPFSA-N
Canonic Smiles
Cc1cc(ccc1/N=N/c1c(O)ccc2c1c(ccc2)S(=O)(=O)O)/N=N/c1ccc(cc1C)S(=O)(=O)O.[Na]
Isomeric Smiles
Cc1cc(ccc1/N=N/c1c(ccc2c1c(ccc2)S(=O)(=O)O)O)/N=N/c1ccc(cc1C)S(=O)(=O)O.[Na]
Calculated Properties
JChem
Acid pKa
-3.262419
H Acceptors
11
H Donor
3
LogD (pH = 5.5)
2.10681
LogD (pH = 7.4)
2.106747
Log P
3.0034962
Molar Refractivity
144.4545
Polarizability
53.66102
Polar Surface Area
178.41
Rotatable Bonds
6
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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