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January 28, 2026
C5H5NO2
Datos Químicos de C5H5NO2
ID
8592
Molecular Scaffold
daVD@JADfUlJfkfjjkLaRh@
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=C1O[C@]2(C3)[C@H]1N3C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H5NO2/c7-4-3-5(8-4)1-6(3)2-5/h3H,1-2H2/t3-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
NTESWFDDYDEHNV-GSVOUGTGSA-N