[125I]DIV880   Click here for help

GtoPdb Ligand ID: 7771

 Ligand is labelled  Ligand is radioactive
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 0
Rotatable bonds 10
Topological polar surface area 63.22
Molecular weight 528.1
XLogP 5.29
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES COc1cc(Cc2cc(OC)c(cc2I)OC)c(cc1OC)CC(=O)OC(C)(C)C
Isomeric SMILES COc1cc(Cc2cc(OC)c(cc2[125I])OC)c(cc1OC)CC(=O)OC(C)(C)C
InChI InChI=1S/C23H29IO6/c1-23(2,3)30-22(25)12-15-10-19(27-5)18(26-4)9-14(15)8-16-11-20(28-6)21(29-7)13-17(16)24/h9-11,13H,8,12H2,1-7H3/i24-2
InChI Key UIYQREMVBQNPNM-XXFZXMJFSA-N
Classification Click here for help
Compound class Synthetic organic
Database Links Click here for help
GtoPdb PubChem SID 223366104
PubChem CID 86277837
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