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January 28, 2026
C7H13NO
Datos Químicos de C7H13NO
ID
120671
Molecular Scaffold
gGx@@eMqFuUP@
Molecular Formula
C7H13NO
Elemental Composition %
C: 31.8181818181818%
H: 59.0909090909091%
O: 4.54545454545455%
N: 4.54545454545455%
Weight
127.186
Programa de Cálculo
G16
SMILES
OCC[C@H]1NC11CCC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H13NO/c9-5-2-6-7(8-6)3-1-4-7/h6,8-9H,1-5H2/t6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
ZDXVPEHVLJOXIU-ZCFIWIBFSA-N