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January 28, 2026
C7H11NO
Datos Químicos de C7H11NO
ID
89901
Molecular Scaffold
daV@@@rRJRibDwUUURADP@
Molecular Formula
C7H11NO
Elemental Composition %
C: 35%
H: 55%
O: 5%
N: 5%
Weight
125.17
Programa de Cálculo
G16
SMILES
O[C@H](C1)C[C@]11N(C2)[C@H]2C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H12NO/c9-6-2-7(3-6)1-5-4-8(5)7/h5-6,8-9H,1-4H2/t5-,6?,7?/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
MVULPLCFFKRLGD-VTSJMVTISA-N