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January 28, 2026
C6H11N3
Datos Químicos de C6H11N3
ID
126159
Molecular Scaffold
gK@AbeKbuPC~Dlr@
Molecular Formula
C6H11N3
Elemental Composition %
C: 30%
H: 55%
O: 0%
N: 15%
Weight
125.174
Programa de Cálculo
G16
SMILES
CC[C@@H](C)N1[N]C=N[CH]1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H12N3/c1-3-6(2)9-5-7-4-8-9/h4-6H,3H2,1-2H3,(H,7,8)/t6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
MNLKRYMNGAEWSZ-ZCFIWIBFSA-N