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GtoPdb Ligand ID: 4530

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 92.21
Molecular weight 693.73
XLogP 6.65
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES Brc1cc(c(c(c1O)Br)C)C1(OS(=O)(=O)c2c1cccc2)c1cc(Br)c(c(c1C)Br)O
Isomeric SMILES Brc1cc(c(c(c1O)Br)C)C1(OS(=O)(=O)c2c1cccc2)c1cc(Br)c(c(c1C)Br)O
InChI InChI=1S/C21H14Br4O5S/c1-9-12(7-14(22)19(26)17(9)24)21(13-8-15(23)20(27)18(25)10(13)2)11-5-3-4-6-16(11)31(28,29)30-21/h3-8,26-27H,1-2H3
InChI Key FRPHFZCDPYBUAU-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3,3-bis(3,5-dibromo-4-hydroxy-2-methylphenyl)-3H-2,1$l^{6}-benzoxathiole-1,1-dione
Database Links Click here for help
CAS Registry No. 76-60-8 (source: Scifinder)
ChEMBL Ligand CHEMBL145704
GtoPdb PubChem SID 178101251
PubChem CID 6451
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Wikipedia Bromocresol_green