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January 28, 2026
C5H7NO
Datos Químicos de C5H7NO
ID
3236
Molecular Scaffold
dfF@@@ReXSBJjjjrDdJ@@
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]3N[C@@H]3[C@@H]1C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H7NO/c7-5-1-2(5)3-4(5)6-3/h2-4,6-7H,1H2/t2-,3+,4+,5+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
VNMZTBMYDBUZMU-NRXMZTRTSA-N