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January 28, 2026
C7H13N
Datos Químicos de C7H13N
ID
10179
Molecular Formula
C7H13N
Elemental Composition %
C: 33.3333333333333%
H: 61.9047619047619%
O: 0%
N: 4.76190476190476%
Weight
111.187
Programa de Cálculo
G16
SMILES
CCC[C@@H](CC)C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H13N/c1-3-5-7(4-2)6-8/h7H,3-5H2,1-2H3/t7-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
WEZFYBVBPAUJAL-SSDOTTSWSA-N