5-(4-phenoxybutoxy)psoralen   Click here for help

GtoPdb Ligand ID: 2554

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 1
Hydrogen bond donors 0
Rotatable bonds 7
Topological polar surface area 61.81
Molecular weight 350.12
XLogP 5.05
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES O=c1ccc2c(o1)cc1c(c2OCCCCOc2ccccc2)cco1
Isomeric SMILES O=c1ccc2c(o1)cc1c(c2OCCCCOc2ccccc2)cco1
InChI InChI=1S/C21H18O5/c22-20-9-8-16-19(26-20)14-18-17(10-13-24-18)21(16)25-12-5-4-11-23-15-6-2-1-3-7-15/h1-3,6-10,13-14H,4-5,11-12H2
InChI Key KINMYBBFQRSVLL-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-[4-(phenoxy)butoxy]furo[3,2-g]chromen-7-one
Database Links Click here for help
BindingDB Ligand 50279106
ChEBI CHEBI:622772
ChEMBL Ligand CHEMBL444449
GtoPdb PubChem SID 135649819
PubChem CID 11302540
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