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January 28, 2026
C4H7NO
Datos Químicos de C4H7NO
ID
420
Molecular Scaffold
gKY@DDfVj@@
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
C[C@@H](CN1)C1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H7NO/c1-3-2-5-4(3)6/h3H,2H2,1H3,(H,5,6)/t3-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
XYAPRMQTKAOTJZ-GSVOUGTGSA-N