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January 28, 2026
C7H11NO
Datos Químicos de C7H11NO
ID
40652
Molecular Scaffold
divH@BAJ^UaBkajjjhhVHiR@
Molecular Formula
C7H11NO
Elemental Composition %
C: 35%
H: 55%
O: 5%
N: 5%
Weight
125.17
Programa de Cálculo
G16
SMILES
C1O[C@H]1[C@@H]1N2[C@@H]1CCC2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H12NO/c1-2-5-7(6-4-9-6)8(5)3-1/h5-8H,1-4H2/t5-,6-,7+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
DTCQKESLMDMPEC-LYFYHCNISA-N