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January 28, 2026
C4H5N
Datos Químicos de C4H5N
ID
50
Molecular Scaffold
gKX@@eKcRp@
Molecular Formula
C4H5N
Elemental Composition %
C: 40%
H: 50%
O: 0%
N: 10%
Weight
67.0907
Programa de Cálculo
G16
SMILES
c1c[nH]cc1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H5N/c1-2-4-5-3-1/h1-5H
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
KAESVJOAVNADME-UHFFFAOYSA-N