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January 28, 2026
C5H5NO2
Datos Químicos de C5H5NO2
ID
6429
Molecular Scaffold
gKQ@@dsbuP@
Molecular Formula
C5H5NO2
Elemental Composition %
C: 38.4615384615385%
H: 38.4615384615385%
O: 15.3846153846154%
N: 7.69230769230769%
Weight
111.1
Programa de Cálculo
G16
SMILES
N#CC(C1)(CC1=O)O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H5NO2/c6-3-5(8)1-4(7)2-5/h8H,1-2H2
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
PJLLIYFIUPSILJ-UHFFFAOYSA-N