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January 28, 2026
C7H11NO
Datos Químicos de C7H11NO
ID
106989
Molecular Scaffold
gGy@BDf[TujjeP@
Molecular Formula
C7H11NO
Elemental Composition %
C: 35%
H: 55%
O: 5%
N: 5%
Weight
125.17
Programa de Cálculo
G16
SMILES
CC[C@@]12N[C@H]2[C@@H](C)C1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H11NO/c1-3-7-5(8-7)4(2)6(7)9/h4-5,8H,3H2,1-2H3/t4-,5-,7-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
BWZUBISJYCVZKV-VPLCAKHXSA-N