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January 28, 2026
C7H11NO
Datos Químicos de C7H11NO
ID
113974
Molecular Scaffold
eO@Hyj@
Molecular Formula
C7H11NO
Elemental Composition %
C: 35%
H: 55%
O: 5%
N: 5%
Weight
125.17
Programa de Cálculo
G16
SMILES
CC[C@@H](C1)[C@@H]1OCC#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H11NO/c1-2-6-5-7(6)9-4-3-8/h6-7H,2,4-5H2,1H3/t6-,7-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
WGTQXBDOAKSVRV-RNFRBKRXSA-N