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January 28, 2026
C7H11NO
Datos Químicos de C7H11NO
ID
101273
Molecular Scaffold
eOHBNZ`@
Molecular Formula
C7H11NO
Elemental Composition %
C: 35%
H: 55%
O: 5%
N: 5%
Weight
125.17
Programa de Cálculo
G16
SMILES
CC[C@@H](C)[C@H]1O[C@H]1C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H11NO/c1-3-5(2)7-6(4-8)9-7/h5-7H,3H2,1-2H3/t5-,6-,7+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
IECAOCWDTWHQBZ-QYNIQEEDSA-N