KB-130015   Click here for help

GtoPdb Ligand ID: 7659

Synonyms: KB 130015 | KB130015
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 1
Rotatable bonds 5
Topological polar surface area 59.67
Molecular weight 547.9
XLogP 5.44
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES OC(=O)COc1c(I)cc(cc1I)Cc1c(C)oc2c1cccc2
Isomeric SMILES OC(=O)COc1c(I)cc(cc1I)Cc1c(C)oc2c1cccc2
InChI InChI=1S/C18H14I2O4/c1-10-13(12-4-2-3-5-16(12)24-10)6-11-7-14(19)18(15(20)8-11)23-9-17(21)22/h2-5,7-8H,6,9H2,1H3,(H,21,22)
InChI Key OLIKCJUMYWSDIV-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[2,6-diiodo-4-[(2-methyl-1-benzofuran-3-yl)methyl]phenoxy]acetic acid
Synonyms Click here for help
KB 130015 | KB130015
Database Links Click here for help
CAS Registry No. 147030-48-6 (source: Scifinder)
ChEMBL Ligand CHEMBL157885
GtoPdb PubChem SID 223365994
PubChem CID 9872203
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