2-iodo-[125I]5MCA-NAT   Click here for help

GtoPdb Ligand ID: 5396

Synonyms: 2-iodo-[125I]-5MCA-NAT
 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 5
Hydrogen bond donors 3
Rotatable bonds 7
Topological polar surface area 83.22
Molecular weight 401.02
XLogP 2.19
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COC(=O)Nc1ccc2c(c1)c(CCNC(=O)C)c([nH]2)I
Isomeric SMILES COC(=O)Nc1ccc2c(c1)c(CCNC(=O)C)c([nH]2)[125I]
InChI InChI=1S/C14H16IN3O3/c1-8(19)16-6-5-10-11-7-9(17-14(20)21-2)3-4-12(11)18-13(10)15/h3-4,7,18H,5-6H2,1-2H3,(H,16,19)(H,17,20)/i15-2
InChI Key BMRSKORHUNWKLU-VLPIPSKASA-N
Classification Click here for help
Compound class Synthetic organic
Synonyms Click here for help
2-iodo-[125I]-5MCA-NAT
Database Links Click here for help
ChEMBL Ligand CHEMBL504585
GtoPdb PubChem SID 178102053
PubChem CID 91827345
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