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January 28, 2026
C7H13NO
Datos Químicos de C7H13NO
ID
114037
Molecular Scaffold
gJx@@eSLcUU@`@
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
C[C@H]1N2[C@@]1(C)C[C@@H]2CO
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H14NO/c1-5-7(2)3-6(4-9)8(5)7/h5-6,8-9H,3-4H2,1-2H3/t5-,6+,7-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
LHDIVESDIHIKJU-XVMARJQXSA-N