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January 28, 2026
C4H7NO3
Datos Químicos de C4H7NO3
ID
7572
Molecular Scaffold
gBQ@@eJuT@@
Molecular Formula
C4H7NO3
Elemental Composition %
C: 26.6666666666667%
H: 46.6666666666667%
O: 20%
N: 6.66666666666667%
Weight
117.104
Programa de Cálculo
G16
SMILES
NC(C1(COC1)O)=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H7NO3/c5-3(6)4(7)1-8-2-4/h7H,1-2H2,(H2,5,6)
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
KVKRRVJMKMVPTA-UHFFFAOYSA-N