Molecule

ID:103235

General Information
Structure
MolImage
Molecular Formula
C₂₀H₆Br₂N₂Na₂O₉
Molecular Mass
624.05718
Exact Mass
621.82354234
Charge
0
InChI
InChI=1S/C20H8Br2N2O9.2Na/c21-14-16(25)11(23(29)30)5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(24(31)32)17(26)15(22)19(10)33-18(9)14;;/h1-6,25H,(H,27,28);;/q;2*+1/p-2
InChIKey
GYYTYUGGVBYJHE-UHFFFAOYSA-L
Canonic Smiles
[O-]C(=O)c1ccccc1c1c2cc([N+](=O)[O-])c(=O)c(c2oc2c1cc([N+](=O)[O-])c(c2Br)[O-])Br.[Na+].[Na+]
Isomeric Smiles
[Na+].[Na+].[O-]C(=O)c1c(cccc1)c1c2cc(c(=O)c(Br)c2oc2c1cc(c([O-])c2Br)[N+](=O)[O-])[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
1.6987695
H Acceptors
9
H Donor
0
LogD (pH = 5.5)
0.5083474
LogD (pH = 7.4)
-0.9690034
Log P
2.8534722
Molar Refractivity
151.6421
Polarizability
43.99924
Polar Surface Area
175.77
Rotatable Bonds
3
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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