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January 28, 2026
C6H11N3
Datos Químicos de C6H11N3
ID
113328
Molecular Scaffold
eO`BNZ`@
Molecular Formula
C6H11N3
Elemental Composition %
C: 30%
H: 55%
O: 0%
N: 15%
Weight
125.174
Programa de Cálculo
G16
SMILES
CCN(C1)[C@@]1(CN)C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H11N3/c1-2-9-5-6(9,3-7)4-8/h2-3,5,7H2,1H3/t6-,9?/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
ZEXGSBDSXJBNOP-AADKRJSRSA-N