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January 28, 2026
C7H11NO
Datos Químicos de C7H11NO
ID
95022
Molecular Scaffold
daVH@JAJUWBifzjjjKHRjL`@
Molecular Formula
C7H11NO
Elemental Composition %
C: 35%
H: 55%
O: 5%
N: 5%
Weight
125.17
Programa de Cálculo
G16
SMILES
C[C@H]1OC[C@@H]2[C@H]1N1[C@@H]2C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H12NO/c1-4-7-5(3-9-4)6-2-8(6)7/h4-8H,2-3H2,1H3/t4-,5-,6-,7-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
CDMVXIRCKCKYML-DBRKOABJSA-N