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January 28, 2026
C6H12N2
Datos Químicos de C6H12N2
ID
10185
Molecular Formula
C6H12N2
Elemental Composition %
C: 30%
H: 60%
O: 0%
N: 10%
Weight
112.175
Programa de Cálculo
G16
SMILES
CC[C@@H](C#N)NCC
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H12N2/c1-3-6(5-7)8-4-2/h6,8H,3-4H2,1-2H3/t6-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
BXFJQFPWXDXFSD-LURJTMIESA-N