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January 28, 2026
C5H7NO
Datos Químicos de C5H7NO
ID
3238
Molecular Scaffold
dfF@@@RiXqBJjjjpIDR@@
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[C@@]12[C@H](C3)N3[C@@H]1C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H8NO/c7-5-1-3(5)6-2-4(5)6/h3-4,6-7H,1-2H2/t3-,4+,5-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
LYLXZFYKTIKMBT-MROZADKFSA-N