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January 28, 2026
C5H5NO2
Datos Químicos de C5H5NO2
ID
4668
Molecular Scaffold
gKX@@eKcRp@
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
Oc1cc(C=O)c[nH]1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H5NO2/c7-3-4-1-5(8)6-2-4/h1-3,6,8H
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
PYXIYFMSTQXYOD-UHFFFAOYSA-N