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January 28, 2026
C6H11N3
Datos Químicos de C6H11N3
ID
109624
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
C[C@]([C@@H]1N)([C@H]1NC)C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H11N3/c1-6(3-7)4(8)5(6)9-2/h4-5,9H,8H2,1-2H3/t4-,5+,6-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
XAAGXBAJCIZIQK-JKUQZMGJSA-N