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6,7,8-Trimethoxycoumarin
PHCD compound ID : 3147
Chemical Names :
6,7,8-Trimethoxycoumarin
Molecular Formula : C12H12O5
Molecular Weight : 236.068473
More Details :
Names & Synonyms: 6,7,8-trimethoxychromen-2-one , 6,7,8-trimethoxy-1-benzopyran-2-one , 6,7,8-trimethoxycoumarin
Smiles: COc1c(OC)c(OC)cc2c1oc(=O)cc2
InChi : InChI=1S/C12H12O5/c1-14-8-6-7-4-5-9(13)17-10(7)12(16-3)11(8)15-2/h4-6H,1-3H3
InChi Key : InChIKey=RAYQKHLZHPFYEJ-UHFFFAOYSA-N
PubChem ID : 3083928
Rotatable bond count : 3 Rule of five : 0
Hydrogen bond acceptor count : 5 Ionization potential : 8.678409
Hydrogen bond donor count : 0 Electric dipole moment : 5.650
XLogP : 1.531 VDW volume : 211.264197
Molecular weight : 236.068473 HOMO-LUMO gap : 7.611000
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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