Molecule

ID:112411

General Information
Structure
MolImage
Molecular Formula
C₂₂H₁₆N₄O₁₄S₄
Molecular Mass
688.64084
Exact Mass
687.95458521
Charge
0
InChI
InChI=1S/C22H16N4O14S4/c27-21-18-11(9-16(43(35,36)37)19(21)25-23-12-5-1-3-7-14(12)41(29,30)31)10-17(44(38,39)40)20(22(18)28)26-24-13-6-2-4-8-15(13)42(32,33)34/h1-10,27-28H,(H,29,30,31)(H,32,33,34)(H,35,36,37)(H,38,39,40)
InChIKey
ILROUJLNAZOVJV-UHFFFAOYSA-N
Canonic Smiles
Oc1c2c(cc(c1/N=N/c1ccccc1S(=O)(=O)O)S(=O)(=O)O)cc(c(c2O)/N=N/c1ccccc1S(=O)(=O)O)S(=O)(=O)O
Isomeric Smiles
Oc1c(/N=N/c2ccccc2S(=O)(=O)O)c(cc2c1c(O)c(/N=N/c1ccccc1S(=O)(=O)O)c(c2)S(=O)(=O)O)S(=O)(=O)O
Calculated Properties
JChem
Acid pKa
-3.2960885
H Acceptors
18
H Donor
6
LogD (pH = 5.5)
-5.614601
LogD (pH = 7.4)
-5.6157365
Log P
-4.990118
Molar Refractivity
157.598
Polarizability
60.388412
Polar Surface Area
307.38
Rotatable Bonds
8
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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