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January 28, 2026
C4H7NO3
Datos Químicos de C4H7NO3
ID
7407
Molecular Formula
C4H7NO3
Elemental Composition %
C: 26.6666666666667%
H: 46.6666666666667%
O: 20%
N: 6.66666666666667%
Weight
117.104
Programa de Cálculo
G16
SMILES
CC([C@H](C(N)=O)O)=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H7NO3/c1-2(6)3(7)4(5)8/h3,7H,1H3,(H2,5,8)/t3-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
IRORCSXSVUXWLD-GSVOUGTGSA-N