MRS1042   Click here for help

GtoPdb Ligand ID: 393

Synonyms: MRS-1042
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 10
Topological polar surface area 57.9
Molecular weight 396.19
XLogP 6.71
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCCOc1cc(OCCC)c2c(c1)oc(c(c2=O)OCCC)c1ccccc1
Isomeric SMILES CCCOc1cc(OCCC)c2c(c1)oc(c(c2=O)OCCC)c1ccccc1
InChI InChI=1S/C24H28O5/c1-4-12-26-18-15-19(27-13-5-2)21-20(16-18)29-23(17-10-8-7-9-11-17)24(22(21)25)28-14-6-3/h7-11,15-16H,4-6,12-14H2,1-3H3
InChI Key ABZJCSJCNNCZRY-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-phenyl-3,5,7-tripropoxychromen-4-one
Synonyms Click here for help
MRS-1042
Database Links Click here for help
BindingDB Ligand 50051337
ChEMBL Ligand CHEMBL76273
GtoPdb PubChem SID 135650634
PubChem CID 10500941
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