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2,4-pentadiene nitrile
PHCD compound ID : 4753
Chemical Names :
2,4-pentadiene nitrile
Molecular Formula : C5H5N1
Molecular Weight : 79.042199
More Details :
Names & Synonyms: (2Z)-penta-2,4-dienenitrile
Smiles: C=C/C=C\C#N
InChi : InChI=1S/C5H5N/c1-2-3-4-5-6/h2-4H,1H2/b4-3-
InChi Key : InChIKey=STSRVFAXSLNLLI-ARJAWSKDSA-N
PubChem ID : 5385799
Rotatable bond count : 1 Rule of five : 0
Hydrogen bond acceptor count : 1 Ionization potential : 10.145974
Hydrogen bond donor count : 0 Electric dipole moment : 4.211
XLogP : 1.014 VDW volume : 95.487307
Molecular weight : 79.042199 HOMO-LUMO gap : 9.153000
Herb list :
Refrences & Litretures:
  
752.      Journal:'Journal of Essential Oil Research'      Year:'2011'      Volume:'22'      Page:'483'      DOI:'org/10.1080/10412905.2010.9700377'      Title:'Volatile Constituents in Dried Roots of Isatis tinctorial L. (Brassicaceae)'
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