Molecule

ID:1188

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₆I₃N₃O₉
Molecular Mass
821.13785
Exact Mass
820.88032343
Charge
0
InChI
InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34)
InChIKey
NTHXOOBQLCIOLC-UHFFFAOYSA-N
Canonic Smiles
OCC(CN(c1c(I)c(C(=O)NCC(CO)O)c(c(c1I)C(=O)NCC(CO)O)I)C(=O)C)O
Isomeric Smiles
Ic1c(N(CC(O)CO)C(=O)C)c(I)c(c(I)c1C(=O)NCC(O)CO)C(=O)NCC(O)CO
Calculated Properties
JChem
Acid pKa
11.731379
H Acceptors
9
H Donor
8
LogD (pH = 5.5)
-1.9508227
LogD (pH = 7.4)
-1.9508405
Log P
-1.9508225
Molar Refractivity
148.839
Polarizability
57.81681
Polar Surface Area
199.89
Rotatable Bonds
12
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-2.82
LOG S
-3.01
Solubility (Water)
7.96e-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
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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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