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ScientificNameLabel
Phenylacetoxytropane
PHCD compound ID : 1948
Chemical Names :
3-Phenylacetoxytropane , Phenylacetoxytropane
Molecular Formula : C16H21N1O2
Molecular Weight : 259.157229
More Details :
Names & Synonyms: (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-phenylacetate , 2-phenylacetic acid (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) ester , (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-phenylethanoate
Smiles: CN1[C@@H]2CC[C@H]1C[C@@H](C2)OC(=O)Cc1ccccc1
InChi : InChI=1S/C16H21NO2/c1-17-13-7-8-14(17)11-15(10-13)19-16(18)9-12-5-3-2-4-6-12/h2-6,13-15H,7-11H2,1H3/t13-,14+,15-
InChi Key : InChIKey=DCINQANYMBYYCH-QDMKHBRRSA-N
PubChem ID : 201009
Rotatable bond count : 4 Rule of five : 0
Hydrogen bond acceptor count : 3 Ionization potential : 9.026928
Hydrogen bond donor count : 0 Electric dipole moment : 1.870
XLogP : 2.55 VDW volume : 255.354215
Molecular weight : 259.157229 HOMO-LUMO gap : 9.122000
Herb list :
Refrences & Litretures:
  
231.      Journal:'Fitoterapia'      Year:'2006'      Volume:'77'      Page:'179'      DOI:'10.1016/j.fitote.2006.01.002'      Title:'Alkaloid patterns in some varieties of Datura stramonium'
232.      Journal:'Zeitschrift fur Naturforschung C'      Year:'2003'      Volume:'58'      Page:'42'      DOI:''      Title:'Alkaloid Spectrum in Diploid and Tetraploid Hairy Root Cultures of Datura stramonium'
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