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January 28, 2026
C6H13N3
Datos Químicos de C6H13N3
ID
101641
Molecular Formula
C6H13N3
Elemental Composition %
C: 27.2727272727273%
H: 59.0909090909091%
O: 0%
N: 13.6363636363636%
Weight
127.19
Programa de Cálculo
G16
SMILES
CCN(C)C[C@H](C#N)N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H13N3/c1-3-9(2)5-6(8)4-7/h6H,3,5,8H2,1-2H3/t6-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
WOFUOSURJKQSKP-LURJTMIESA-N