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January 28, 2026
C7H9NO
Datos Químicos de C7H9NO
ID
36643
Molecular Scaffold
gJq@@eLlcUTiD`@
Molecular Formula
C7H9NO
Elemental Composition %
C: 38.8888888888889%
H: 50%
O: 5.55555555555556%
N: 5.55555555555556%
Weight
123.154
Programa de Cálculo
G16
SMILES
N#CCC[C@@H]1[C@H]2O[C@@H]1C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H9NO/c8-3-1-2-5-6-4-7(5)9-6/h5-7H,1-2,4H2/t5-,6-,7+
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
QCJCUPZMBRAIHV-POBXSPIYSA-N