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January 28, 2026
C7H3NO
Datos Químicos de C7H3NO
ID
23946
Molecular Scaffold
gKQ@@eKcRp@
Molecular Formula
C7H3NO
Elemental Composition %
C: 58.3333333333333%
H: 25%
O: 8.33333333333333%
N: 8.33333333333333%
Weight
117.107
Programa de Cálculo
G16
SMILES
N#CC#Cc1cocc1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H3NO/c8-4-1-2-7-3-5-9-6-7/h3,5-6H
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
CXMITKHNCUEHRE-UHFFFAOYSA-N