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January 28, 2026
C7H11NO
Datos Químicos de C7H11NO
ID
91045
Molecular Scaffold
dnfH@FAJ[TpjijjjbaXbUP@
Molecular Formula
C7H11NO
Elemental Composition %
C: 35%
H: 55%
O: 5%
N: 5%
Weight
125.17
Programa de Cálculo
G16
SMILES
C[C@H]1O[C@@H]2[C@@]1(C)[C@@H]1N[C@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H11NO/c1-3-7(2)5-4(8-5)6(7)9-3/h3-6,8H,1-2H3/t3-,4+,5+,6-,7+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
RZOWREKFHGHVGQ-CXNFULCWSA-N