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January 28, 2026
C7H15NO
Datos Químicos de C7H15NO
ID
120745
Molecular Scaffold
eO`BNZ`@
Molecular Formula
C7H15NO
Elemental Composition %
C: 29.1666666666667%
H: 62.5%
O: 4.16666666666667%
N: 4.16666666666667%
Weight
129.202
Programa de Cálculo
G16
SMILES
CC(C)N1[C@@H](COC)C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H15NO/c1-6(2)8-4-7(8)5-9-3/h6-7H,4-5H2,1-3H3/t7-,8?/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
HROBHECYULEPQO-GVHYBUMESA-N