Molecule

ID:102747

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈I₃N₂NaO₄
Molecular Mass
635.8954
Exact Mass
635.75159503
Charge
0
InChI
InChI=1S/C11H9I3N2O4.Na/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18;/h1-2H3,(H,15,17)(H,16,18)(H,19,20);/q;+1/p-1
InChIKey
ZEYOIOAKZLALAP-UHFFFAOYSA-M
Canonic Smiles
CC(=O)Nc1c(I)c(NC(=O)C)c(c(c1I)C(=O)[O-])I.[Na+]
Isomeric Smiles
[Na+].CC(=O)Nc1c(I)c(NC(=O)C)c(I)c(C(=O)[O-])c1I
Calculated Properties
JChem
Acid pKa
2.16767
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.22589728
LogD (pH = 7.4)
-0.627878
Log P
2.8930829
Molar Refractivity
113.9648
Polarizability
38.874027
Polar Surface Area
98.33
Rotatable Bonds
3
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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