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January 28, 2026
C5HN3O
Datos Químicos de C5HN3O
ID
128883
Molecular Scaffold
gKY@HDiZV@@
Molecular Formula
C5HN3O
Elemental Composition %
C: 50%
H: 10%
O: 10%
N: 30%
Weight
119.083
Programa de Cálculo
G16
SMILES
N#Cc1conc1C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5HN3O/c6-1-4-3-9-8-5(4)2-7/h3H
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
DFMUIMUMXBYFTG-UHFFFAOYSA-N