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January 28, 2026
C6H11N3
Datos Químicos de C6H11N3
ID
104635
Molecular Scaffold
gBX@@eJuT@@
Molecular Formula
C6H11N3
Elemental Composition %
C: 30%
H: 55%
O: 0%
N: 15%
Weight
125.174
Programa de Cálculo
G16
SMILES
CNC1(CN(C)C1)C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H11N3/c1-8-6(3-7)4-9(2)5-6/h8H,4-5H2,1-2H3
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
AHSLIMGABCFOPT-UHFFFAOYSA-N