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January 28, 2026
C7H11NO
Datos Químicos de C7H11NO
ID
52239
Molecular Scaffold
gJx@@eSLcUT`h`@
Molecular Formula
C7H11NO
Elemental Composition %
C: 35%
H: 55%
O: 5%
N: 5%
Weight
125.17
Programa de Cálculo
G16
SMILES
O=CCC[C@@H]1N(C2)[C@H]2C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H12NO/c9-3-1-2-6-4-7-5-8(6)7/h3,6-8H,1-2,4-5H2/t6-,7-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
QYHIJJLZQBVKAM-BQBZGAKWSA-N