Molecule

ID:38950

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₀I₃NO₆
Molecular Mass
751.08931
Exact Mass
750.84248137
Charge
0
InChI
InChI=1S/C20H20I3NO6/c1-20(2,3)30-19(28)24-15(18(26)27)8-10-6-13(22)17(14(23)7-10)29-11-4-5-16(25)12(21)9-11/h4-7,9,15,25H,8H2,1-3H3,(H,24,28)(H,26,27)/t15-/m0/s1
InChIKey
RHPREXVEYLGBHT-HNNXBMFYSA-N
Canonic Smiles
O=C(OC(C)(C)C)N[C@H](C(=O)O)Cc1cc(I)c(c(c1)I)Oc1ccc(c(c1)I)O
Isomeric Smiles
c1(c(ccc(c1)Oc1c(cc(cc1I)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C)I)O)I
Calculated Properties
JChem
Acid pKa
2.3633082
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
3.5634797
LogD (pH = 7.4)
3.0072112
Log P
6.553268
Molar Refractivity
138.2985
Polarizability
54.48195
Polar Surface Area
105.09
Rotatable Bonds
8
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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