Molecule

ID:126147

General Information
Structure
MolImage
Molecular Formula
C₂₂H₁₆N₄O₇S₂
Molecular Mass
512.51504
Exact Mass
512.04604087
Charge
0
InChI
InChI=1S/C22H16N4O7S2/c27-20-12-5-14-3-1-2-4-18(14)22(20)26-25-19-11-8-16(13-21(19)35(31,32)33)24-23-15-6-9-17(10-7-15)34(28,29)30/h1-13,25H,(H,28,29,30)(H,31,32,33)
InChIKey
VJULFVPZZZJPDJ-UHFFFAOYSA-N
Canonic Smiles
O=C1C=Cc2c(/C/1=N/Nc1ccc(cc1S(=O)(=O)O)/N=N/c1ccc(cc1)S(=O)(=O)O)cccc2
Isomeric Smiles
O=S(=O)(O)c1ccc(/N=N/c2ccc(c(c2)S(=O)(=O)O)N/N=C\2/c3ccccc3C=CC2=O)cc1
Calculated Properties
JChem
Acid pKa
-4.741783
H Acceptors
11
H Donor
3
LogD (pH = 5.5)
0.33642352
LogD (pH = 7.4)
0.33606443
Log P
1.7971635
Molar Refractivity
133.4667
Polarizability
48.831146
Polar Surface Area
174.92
Rotatable Bonds
6
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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