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January 28, 2026
C4H7NO
Datos Químicos de C4H7NO
ID
630
Molecular Scaffold
eO@Hyj@
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
NC(C1CC1)=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H7NO/c5-4(6)3-1-2-3/h3H,1-2H2,(H2,5,6)
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
AIMMVWOEOZMVMS-UHFFFAOYSA-N