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ScientificNameLabel
Norgraveoline
PHCD compound ID : 3146
Chemical Names :
Norgraveoline
Molecular Formula : C16H11N1O3
Molecular Weight : 265.073893
More Details :
Names & Synonyms: 2-(1,3-benzodioxol-5-yl)-1H-quinolin-4-one , 2-(1,3-benzodioxol-5-yl)-4-quinolone
Smiles: O=c1cc([nH]c2c1cccc2)c1ccc2c(c1)OCO2
InChi : InChI=1S/C16H11NO3/c18-14-8-13(17-12-4-2-1-3-11(12)14)10-5-6-15-16(7-10)20-9-19-15/h1-8H,9H2,(H,17,18)
InChi Key : InChIKey=XZLHQSQFBBOXIY-UHFFFAOYSA-N
PubChem ID : 10901503
Rotatable bond count : 1 Rule of five : 0
Hydrogen bond acceptor count : 4 Ionization potential : 8.770448
Hydrogen bond donor count : 1 Electric dipole moment : 6.564
XLogP : 2.109 VDW volume : 230.342149
Molecular weight : 265.073893 HOMO-LUMO gap : 7.981000
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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