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ScientificNameLabel
Ibuprofen
PHCD compound ID : 5481
Chemical Names :
Ibuprofen
Molecular Formula : C13H18O2
Molecular Weight : 206.13068
More Details :
Names & Synonyms: 2-(4-isobutylphenyl)propanoic acid , 2-[4-(2-methylpropyl)phenyl]propanoic acid , 2-(4-isobutylphenyl)propionic acid
Smiles: CC(Cc1ccc(cc1)[C@H](C(=O)O)C)C
InChi : InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m1/s1
InChi Key : InChIKey=HEFNNWSXXWATRW-SNVBAGLBSA-N
PubChem ID : 3672
Rotatable bond count : 4 Rule of five : 0
Hydrogen bond acceptor count : 2 Ionization potential : 9.371455
Hydrogen bond donor count : 1 Electric dipole moment : 1.707
XLogP : 3.4 VDW volume : 217.182419
Molecular weight : 206.13068 HOMO-LUMO gap : 9.512000
Herb list :
Refrences & Litretures:
  
916.      Journal:'Natural Product Communications'      Year:'2014'      Volume:'9'      Page:'903'      DOI:'10.1177/1934578X1400900705'      Title:'Chemical Constituents of Marrubium vulgare as Potential Inhibitors of Nitric Oxide and Respiratory Burst'
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