[123I]SB 207710   

GtoPdb Ligand ID: 3243

   
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 74.02
Molecular weight 474.1
XLogP 3.5
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CCCCN1CCC(CC1)COC(=O)c1cc(I)c(c2c1OCCO2)N
Isomeric SMILES CCCCN1CCC(CC1)COC(=O)c1cc([123I])c(c2c1OCCO2)N
InChI InChI=1S/C19H27IN2O4/c1-2-3-6-22-7-4-13(5-8-22)12-26-19(23)14-11-15(20)16(21)18-17(14)24-9-10-25-18/h11,13H,2-10,12,21H2,1H3/i20-4
InChI Key FCKKCDRMGKXQDK-BMILMZPDSA-N
Classification
Compound class Synthetic organic
IUPAC Name
(1-butylpiperidin-4-yl)methyl 8-amino-7-(123I)iodo-2,3-dihydro-1,4-benzodioxine-5-carboxylate
Database Links
GtoPdb PubChem SID 135651099
PubChem CID 32057519
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