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January 28, 2026
C7H13NO
Datos Químicos de C7H13NO
ID
113218
Molecular Scaffold
gGx@@eOQFuUTb@
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
CC[C@@H](C1)[C@]1([C@@H]1NC1)O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H13NO/c1-2-5-3-7(5,9)6-4-8-6/h5-6,8-9H,2-4H2,1H3/t5-,6-,7-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
OWYHABALGZNWJE-FSDSQADBSA-N