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ScientificNameLabel
Vanillin mandelic acid
PHCD compound ID : 3739
Chemical Names :
Vanillin mandelic acid
Molecular Formula : C9H10O5
Molecular Weight : 198.052823
More Details :
Names & Synonyms: 2-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)acetic acid , 2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetic acid , 2-(3-methoxy-4-oxidanyl-phenyl)-2-oxidanyl-ethanoic acid
Smiles: COc1cc(ccc1O)[C@@H](C(=O)O)O
InChi : InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)/t8-/m0/s1
InChi Key : InChIKey=CGQCWMIAEPEHNQ-QMMMGPOBSA-N
PubChem ID : 1245
Rotatable bond count : 3 Rule of five : 0
Hydrogen bond acceptor count : 5 Ionization potential : 8.972037
Hydrogen bond donor count : 3 Electric dipole moment : 4.086
XLogP : -0.634 VDW volume : 174.36916
Molecular weight : 198.052823 HOMO-LUMO gap : 8.620000
Herb list :
Refrences & Litretures:
  
513.      Journal:'J. of Supercritical Fluids'      Year:'2014'      Volume:'95'      Page:'373'      DOI:'10.1016/j.sup?u.2014.08.009'      Title:'Bio-oil production from Glycyrrhiza glabra through supercritical ?uid extraction'
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