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January 28, 2026
C5H3NO
Datos Químicos de C5H3NO
ID
1012
Molecular Scaffold
gKQ@@eKcRp@
Molecular Formula
C5H3NO
Elemental Composition %
C: 50%
H: 30%
O: 10%
N: 10%
Weight
93.0848
Programa de Cálculo
G16
SMILES
N#Cc1ccco1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H3NO/c6-4-5-2-1-3-7-5/h1-3H
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
YXDXXGXWFJCXEB-UHFFFAOYSA-N