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January 28, 2026
C6H11N3
Datos Químicos de C6H11N3
ID
119200
Molecular Scaffold
eO@Hyj@
Molecular Formula
C6H11N3
Elemental Composition %
C: 30%
H: 55%
O: 0%
N: 15%
Weight
125.174
Programa de Cálculo
G16
SMILES
CCN[C@@](C1)([C@@H]1N)C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H11N3/c1-2-9-6(4-7)3-5(6)8/h5,9H,2-3,8H2,1H3/t5-,6+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
DUUGQIGUSYQICL-NTSWFWBYSA-N