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January 28, 2026
C4H7NO
Datos Químicos de C4H7NO
ID
678
Molecular Scaffold
gGy@JDiWDvjjVaP@
Molecular Formula
C4H7NO
Elemental Composition %
C: 30.7692307692308%
H: 53.8461538461539%
O: 7.69230769230769%
N: 7.69230769230769%
Weight
85.1056
Programa de Cálculo
G16
SMILES
C1OC[C@@H]2N[C@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H7NO/c1-3-4(5-3)2-6-1/h3-5H,1-2H2/t3-,4-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
NGXORXSKEIVRPY-QWWZWVQMSA-N