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January 28, 2026
C5H11N3
Datos Químicos de C5H11N3
ID
10186
Molecular Formula
C5H11N3
Elemental Composition %
C: 26.3157894736842%
H: 57.8947368421053%
O: 0%
N: 15.7894736842105%
Weight
113.163
Programa de Cálculo
G16
SMILES
CCN[C@@H](CN)C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H11N3/c1-2-8-5(3-6)4-7/h5,8H,2-3,6H2,1H3/t5-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
YTAFLYBYQVRXSI-YFKPBYRVSA-N