MRS1132   

GtoPdb Ligand ID: 400

Synonyms: 3-chloroflavone
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 256.03
XLogP 5.51
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES O=c1c(Cl)c(oc2c1cccc2)c1ccccc1
Isomeric SMILES O=c1c(Cl)c(oc2c1cccc2)c1ccccc1
InChI InChI=1S/C15H9ClO2/c16-13-14(17)11-8-4-5-9-12(11)18-15(13)10-6-2-1-3-7-10/h1-9H
InChI Key FHXDSQYFCFWKAW-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
3-chloro-2-phenylchromen-4-one
Synonyms
3-chloroflavone
Database Links
BindingDB Ligand 50051354
ChEMBL Ligand CHEMBL74975
GtoPdb PubChem SID 135650644
PubChem CID 736736
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