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January 28, 2026
C5H7NO
Datos Químicos de C5H7NO
ID
3147
Molecular Scaffold
dnFH@BAIflJfZjh@@
Molecular Formula
C5H7NO
Elemental Composition %
C: 35.7142857142857%
H: 50%
O: 7.14285714285714%
N: 7.14285714285714%
Weight
97.1166
Programa de Cálculo
G16
SMILES
O=C1C2(CC2)NC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H7NO/c7-4-3-6-5(4)1-2-5/h6H,1-3H2
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
PPKGAKJMEQTKHL-UHFFFAOYSA-N