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ScientificNameLabel
Methyl 3-(6-hydroxy-7-methoxybenzofuran-5-yl)propanoate
PHCD compound ID : 3149
Chemical Names :
Methyl 3-(6-hydroxy-7-methoxybenzofuran-5-yl)propanoate
Molecular Formula : C13H14O5
Molecular Weight : 250.084124
More Details :
Names & Synonyms:
Smiles: COC(=O)CCc1cc2ccoc2c(c1O)OC
InChi : InChI=1S/C13H14O5/c1-16-10(14)4-3-8-7-9-5-6-18-12(9)13(17-2)11(8)15/h5-7,15H,3-4H2,1-2H3
InChi Key : InChIKey=BIWYFAQHSLTJEE-UHFFFAOYSA-N
PubChem ID :
Rotatable bond count : 5 Rule of five : 0
Hydrogen bond acceptor count : 5 Ionization potential : 8.344737
Hydrogen bond donor count : 1 Electric dipole moment : 1.710
XLogP : 1.133 VDW volume : 217.660181
Molecular weight : 250.084124 HOMO-LUMO gap : 8.087000
Herb list :
Refrences & Litretures:
  
429.      Journal:'Planta Med'      Year:'2009'      Volume:'75'      Page:'195'      DOI:'10.1055/s-0028-1088397'      Title:'In silico Target Fishing for Rationalized Ligand Discovery Exemplified on Constituents of Ruta graveolens'
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