Molecule

ID:156

General Information
Structure
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Molecular Formula
C₁₁H₉I₃N₂O₄
Molecular Mass
613.91357
Exact Mass
613.76965078
Charge
0
InChI
InChI=1S/C11H9I3N2O4/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)
InChIKey
YVPYQUNUQOZFHG-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1c(I)c(NC(=O)C)c(c(c1I)C(=O)O)I
Isomeric Smiles
Ic1c(NC(=O)C)c(I)c(c(I)c1NC(=O)C)C(=O)O
Calculated Properties
JChem
Acid pKa
2.16767
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-0.22589728
LogD (pH = 7.4)
-0.627878
Log P
2.8930829
Molar Refractivity
103.1277
Polarizability
38.97926
Polar Surface Area
95.5
Rotatable Bonds
3
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
2.27
LOG S
-3.76
Solubility (Water)
1.07e-01 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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