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January 28, 2026
C4H5NO2
Datos Químicos de C4H5NO2
ID
3431
Molecular Scaffold
dnFD@JADfVIjYjjdqM@@
Molecular Formula
C4H5NO2
Elemental Composition %
C: 33.3333333333333%
H: 41.6666666666667%
O: 16.6666666666667%
N: 8.33333333333333%
Weight
99.0887
Programa de Cálculo
G16
SMILES
O=C1OC[C@H]2N[C@@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H5NO2/c6-4-3-2(5-3)1-7-4/h2-3,5H,1H2/t2-,3-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
BTKVCWAXEXZBGA-PWNYCUMCSA-N