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January 28, 2026
C7H11NO
Datos Químicos de C7H11NO
ID
69769
Molecular Scaffold
daVH@FAJYYBkfzjjjJDbr`@
Molecular Formula
C7H11NO
Elemental Composition %
C: 35%
H: 55%
O: 5%
N: 5%
Weight
125.17
Programa de Cálculo
G16
SMILES
C[C@@]12N[C@@H]1[C@H](C1)O[C@H]1C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H11NO/c1-7-3-4-2-5(9-4)6(7)8-7/h4-6,8H,2-3H2,1H3/t4-,5-,6+,7-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
NUVWCQQSGIZXKR-YTLHQDLWSA-N