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January 28, 2026
C4H7NO2
Datos Químicos de C4H7NO2
ID
2940
Molecular Scaffold
gKY@LDiZZ@@
Molecular Formula
C4H7NO2
Elemental Composition %
C: 28.5714285714286%
H: 50%
O: 14.2857142857143%
N: 7.14285714285714%
Weight
101.105
Programa de Cálculo
G16
SMILES
OC[C@@H]1N=COC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H7NO2/c6-1-4-2-7-3-5-4/h3-4,6H,1-2H2/t4-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
UHUALVWZYFNZSF-SCSAIBSYSA-N