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January 28, 2026
C5H5NO2
Datos Químicos de C5H5NO2
ID
4191
Molecular Scaffold
dnFH@JAJUhPfjfeHRP@
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
O/N=C1C=C[C@H]2O[C@@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H5NO2/c7-6-3-1-2-4-5(3)8-4/h1-2,4-5,7H/t4-,5+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
XRYGBWJNACEPFH-CRCLSJGQSA-N