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January 28, 2026
C7H11NO
Datos Químicos de C7H11NO
ID
110277
Molecular Scaffold
gGy@BDf[DujjRa`@
Molecular Formula
C7H11NO
Elemental Composition %
C: 35%
H: 55%
O: 5%
N: 5%
Weight
125.17
Programa de Cálculo
G16
SMILES
CC[C@H]1N([C@H]2C)[C@@H]2C1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H12NO/c1-3-5-7(9)6-4(2)8(5)6/h4-6,8H,3H2,1-2H3/t4-,5-,6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
RQBNSQNMBCNATF-HSUXUTPPSA-N