Molecule

ID:1358

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₂I₃N₃O₈
Molecular Mass
789.09599
Exact Mass
788.85410868
Charge
0
InChI
InChI=1S/C18H22I3N3O8/c1-5(26)22-12-9(19)8(10(20)14(11(12)21)24(3)6(2)27)17(30)23-13-16(29)15(28)7(4-25)32-18(13)31/h7,13,15-16,18,25,28-29,31H,4H2,1-3H3,(H,22,26)(H,23,30)/t7-,13-,15-,16-,18?/m1/s1
InChIKey
BAQCROVBDNBEEB-UBYUBLNFSA-N
Canonic Smiles
OC[C@H]1OC(O)[C@@H]([C@H]([C@@H]1O)O)NC(=O)c1c(I)c(NC(=O)C)c(c(c1I)N(C(=O)C)C)I
Isomeric Smiles
Ic1c(C(=O)N[C@@H]2[C@@H](O)[C@H](O)[C@H](OC2O)CO)c(I)c(NC(=O)C)c(I)c1N(C)C(=O)C
Calculated Properties
JChem
Acid pKa
11.444519
H Acceptors
8
H Donor
6
LogD (pH = 5.5)
-0.24008025
LogD (pH = 7.4)
-0.24011765
Log P
-0.24007973
Molar Refractivity
140.6246
Polarizability
54.876026
Polar Surface Area
168.66
Rotatable Bonds
5
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-1.2
LOG S
-3.09
Solubility (Water)
6.35e-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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