Molecule

ID:112484

General Information
Structure
MolImage
Molecular Formula
C₂₂H₁₄Br₂N₄O₁₄S₄
Molecular Mass
846.43296
Exact Mass
843.77560915
Charge
0
InChI
InChI=1S/C22H14Br2N4O14S4/c23-10-1-3-12(14(7-10)43(31,32)33)25-27-19-16(45(37,38)39)5-9-6-17(46(40,41)42)20(22(30)18(9)21(19)29)28-26-13-4-2-11(24)8-15(13)44(34,35)36/h1-8,29-30H,(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)
InChIKey
QJTJGSDSFNFCRT-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)S(=O)(=O)O)/N=N/c1c(O)c2c(cc1S(=O)(=O)O)cc(c(c2O)/N=N/c1ccc(cc1S(=O)(=O)O)Br)S(=O)(=O)O
Isomeric Smiles
Oc1c(/N=N/c2ccc(Br)cc2S(=O)(=O)O)c(cc2c1c(O)c(/N=N/c1ccc(Br)cc1S(=O)(=O)O)c(c2)S(=O)(=O)O)S(=O)(=O)O
Calculated Properties
JChem
Acid pKa
-3.4393702
H Acceptors
18
H Donor
6
LogD (pH = 5.5)
-4.0770965
LogD (pH = 7.4)
-4.0782313
Log P
-3.6565878
Molar Refractivity
172.8436
Polarizability
66.46015
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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