Molecule

ID:3769

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₈I₂N₂O₆
Molecular Mass
576.12216
Exact Mass
575.92543231
Charge
0
InChI
InChI=1S/C15H18I2N2O6/c1-6(20)12(15(24)25)19-14(23)11(18-7(2)21)5-8-3-9(16)13(22)10(17)4-8/h3-4,6,11-12,20,22H,5H2,1-2H3,(H,18,21)(H,19,23)(H,24,25)/t6-,11-,12-/m1/s1
InChIKey
TWMKRGDZEJLDDH-JPWUCKPDSA-N
Canonic Smiles
CC(=O)N[C@@H](C(=O)N[C@@H](C(=O)O)[C@H](O)C)Cc1cc(I)c(c(c1)I)O
Isomeric Smiles
C[C@@H](O)[C@@H](NC(=O)[C@@H](Cc1cc(I)c(O)c(I)c1)NC(=O)C)C(=O)O
Calculated Properties
JChem
Acid pKa
2.5692692
H Acceptors
6
H Donor
5
LogD (pH = 5.5)
-1.5572606
LogD (pH = 7.4)
-2.5992427
Log P
1.2839314
Molar Refractivity
106.5259
Polarizability
42.00416
Polar Surface Area
135.96
Rotatable Bonds
7
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
2.42
LOG S
-3.56
Solubility (Water)
1.58e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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