MRS1088   

GtoPdb Ligand ID: 429

Synonyms: 3,6-dichloroflavone | MRS-1088 | NSC-74876
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 1
Hydrogen bond donors 0
Rotatable bonds 1
Topological polar surface area 30.21
Molecular weight 289.99
XLogP 6.13
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES Clc1ccc2c(c1)c(=O)c(c(o2)c1ccccc1)Cl
Isomeric SMILES Clc1ccc2c(c1)c(=O)c(c(o2)c1ccccc1)Cl
InChI InChI=1S/C15H8Cl2O2/c16-10-6-7-12-11(8-10)14(18)13(17)15(19-12)9-4-2-1-3-5-9/h1-8H
InChI Key PTNKLWUWHUGKTA-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
3,6-dichloro-2-phenylchromen-4-one
Synonyms
3,6-dichloroflavone | MRS-1088 | NSC-74876
Database Links
BindingDB Ligand 50051334
CAS Registry No. 13179-00-5
ChEMBL Ligand CHEMBL309566
GtoPdb PubChem SID 135650641
PubChem CID 252696
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