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January 28, 2026
C4H7NO
Datos Químicos de C4H7NO
ID
305
Molecular Scaffold
gKY@LDidZZ@@
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](C1)OC1=N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H7NO/c1-3-2-4(5)6-3/h3,5H,2H2,1H3/t3-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
PLIJZYMHLKCIOL-GSVOUGTGSA-N