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January 28, 2026
C7H13NO
Datos Químicos de C7H13NO
ID
104218
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
CC[C@@](CC1)([C@@]11NC1)O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H13NO/c1-2-7(9)4-3-6(7)5-8-6/h8-9H,2-5H2,1H3/t6-,7-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
XJPIFGCBVCETRG-RNFRBKRXSA-N