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January 28, 2026
C4H5N
Datos Químicos de C4H5N
ID
142
Molecular Scaffold
eO@Hyj@
Molecular Formula
C4H5N
Elemental Composition %
C: 40%
H: 50%
O: 0%
N: 10%
Weight
67.0907
Programa de Cálculo
G16
SMILES
N#CC1CC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H5N/c5-3-4-1-2-4/h4H,1-2H2
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
AUQDITHEDVOTCU-UHFFFAOYSA-N