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January 28, 2026
C5H7NO2
Datos Químicos de C5H7NO2
ID
4179
Molecular Scaffold
gJp@DjYdZjdIHG|QX
Molecular Formula
C5H7NO2
Elemental Composition %
C: 33.3333333333333%
H: 46.6666666666667%
O: 13.3333333333333%
N: 6.66666666666667%
Weight
113.116
Programa de Cálculo
G16
SMILES
O[C@H]([C@H]1[C@@H]2C1)[C@@]2[N]O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H9NO2/c7-5-3-1-2(3)4(5)6-8/h2-8H,1H2/t2-,3-,4-,5-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
YWMLPXIUZRDJNG-TXICZTDVSA-N