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January 28, 2026
C4H5N3
Datos Químicos de C4H5N3
ID
1157
Molecular Formula
C4H5N3
Elemental Composition %
C: 33.3333333333333%
H: 41.6666666666667%
O: 0%
N: 25%
Weight
95.1047
Programa de Cálculo
G16
SMILES
CC(C#N)(C#N)N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H5N3/c1-4(7,2-5)3-6/h7H2,1H3
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
YKJYXLWYYJUAFG-UHFFFAOYSA-N