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January 28, 2026
C7H11NO
Datos Químicos de C7H11NO
ID
95044
Molecular Scaffold
dafH@DAIeWB[fjjdqE@@
Molecular Formula
C7H11NO
Elemental Composition %
C: 35%
H: 55%
O: 5%
N: 5%
Weight
125.17
Programa de Cálculo
G16
SMILES
C[C@@H](CC[C@H]1N2)[C@@H]1C2=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H11NO/c1-4-2-3-5-6(4)7(9)8-5/h4-6H,2-3H2,1H3,(H,8,9)/t4-,5-,6+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
JHOLLXAYKPPATG-HCWXCVPCSA-N