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January 28, 2026
C7H11NO
Datos Químicos de C7H11NO
ID
106119
Molecular Scaffold
dfF@@@RfTsJJjjjrDdj@@
Molecular Formula
C7H11NO
Elemental Composition %
C: 35%
H: 55%
O: 5%
N: 5%
Weight
125.17
Programa de Cálculo
G16
SMILES
CN([C@@H]1[C@@H]2C3)[C@@H]3[C@]12OC
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H11NO/c1-8-5-3-4-6(8)7(4,5)9-2/h4-6H,3H2,1-2H3/t4-,5-,6+,7-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
YRSIKBNBDNMTCP-YTLHQDLWSA-N