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January 28, 2026
C4H4O3
Datos Químicos de C4H4O3
ID
3402
Molecular Scaffold
gGp`@dfWDujjVQ`@
Molecular Formula
C4H4O3
Elemental Composition %
C: 36.3636363636364%
H: 36.3636363636364%
O: 27.2727272727273%
N: 0%
Weight
100.073
Programa de Cálculo
G16
SMILES
O[C@H]([C@H]12)[C@H]2OC1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H4O3/c5-2-1-3(2)7-4(1)6/h1-3,5H/t1-,2+,3+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
XFCVXNOOVGOJOU-LAMMAJBHSA-N