Molecule

ID:4263

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₄I₆N₂O₆
Molecular Mass
1139.76178
Exact Mass
1139.51202418
Charge
0
InChI
InChI=1S/C20H14I6N2O6/c21-7-5-9(23)17(15(25)13(7)19(31)32)27-11(29)3-1-2-4-12(30)28-18-10(24)6-8(22)14(16(18)26)20(33)34/h5-6H,1-4H2,(H,27,29)(H,28,30)(H,31,32)(H,33,34)
InChIKey
FFINMCNLQNTKLU-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1c(I)cc(c(c1I)C(=O)O)I)CCCCC(=O)Nc1c(I)cc(c(c1I)C(=O)O)I
Isomeric Smiles
Ic1c(NC(=O)CCCCC(=O)Nc2c(I)c(c(I)cc2I)C(=O)O)c(I)cc(I)c1C(=O)O
Calculated Properties
JChem
Acid pKa
2.0255375
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
2.217679
LogD (pH = 7.4)
1.2136091
Log P
8.248091
Molar Refractivity
183.981
Polarizability
70.95157
Polar Surface Area
132.8
Rotatable Bonds
9
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
3.42
LOG S
-5.57
Solubility (Water)
3.06e-03 g/l
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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