Molecule

ID:102794

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₀I₄NNaO₉
Molecular Mass
888.92825
Exact Mass
888.72146751
Charge
0
InChI
InChI=1S/C15H11I4NO4.Na.5H2O/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23;;;;;;/h1-2,4-5,12,21H,3,20H2,(H,22,23);;5*1H2/q;+1;;;;;/p-1/t12-;;;;;;/m0....../s1
InChIKey
JMHCCAYJTTWMCX-QWPJCUCISA-M
Canonic Smiles
[O-]C(=O)[C@H](Cc1cc(I)c(c(c1)I)Oc1cc(I)c(c(c1)I)O)N.O.O.O.O.O.[Na+]
Isomeric Smiles
O.O.O.O.O.[Na+].N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)[O-]
Calculated Properties
JChem
Acid pKa
0.27336746
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.722463
LogD (pH = 7.4)
3.4409168
Log P
3.727307
Molar Refractivity
137.6251
Polarizability
50.34098
Polar Surface Area
95.61
Rotatable Bonds
5
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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