rose bengal (photoactivated)   Click here for help

GtoPdb Ligand ID: 2393

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 2
Topological polar surface area 87.74
Molecular weight 971.5
XLogP 12.12
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES Clc1c(Cl)c(Cl)c(c(c1Cl)C(=O)O)c1c2cc(I)c(=O)c(c2oc2c1cc(I)c(c2I)O)I
Isomeric SMILES Clc1c(Cl)c(Cl)c(c(c1Cl)C(=O)O)c1c2cc(I)c(=O)c(c2oc2c1cc(I)c(c2I)O)I
InChI InChI=1S/C20H4Cl4I4O5/c21-10-8(9(20(31)32)11(22)13(24)12(10)23)7-3-1-5(25)16(29)14(27)18(3)33-19-4(7)2-6(26)17(30)15(19)28/h1-2,29H,(H,31,32)
InChI Key VDNLFJGJEQUWRB-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2,3,4,5-tetrachloro-6-(3-hydroxy-2,4,5,7-tetraiodo-6-oxoxanthen-9-yl)benzoic acid
Database Links Click here for help
BindingDB Ligand 50326902
ChEMBL Ligand CHEMBL1208422
GtoPdb PubChem SID 135650926
PubChem CID 25474
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