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January 28, 2026
C7H11NO
Datos Químicos de C7H11NO
ID
79581
Molecular Scaffold
dfF@@@RiXqBJjjjPDd@
Molecular Formula
C7H11NO
Elemental Composition %
C: 35%
H: 55%
O: 5%
N: 5%
Weight
125.17
Programa de Cálculo
G16
SMILES
C[C@@H]([C@H]1N2[C@]3(C)C2)[C@]13O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H12NO/c1-4-5-7(4,9)6(2)3-8(5)6/h4-5,8-9H,3H2,1-2H3/t4-,5-,6-,7-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
ZFCKWQCAQCPHSJ-DBRKOABJSA-N