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January 28, 2026
C6H11N3
Datos Químicos de C6H11N3
ID
56595
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
N[C@H]([C@H](C#N)N)C1CC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H11N3/c7-3-5(8)6(9)4-1-2-4/h4-6H,1-2,8-9H2/t5-,6-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
PCZUBMWBKWZYBZ-WDSKDSINSA-N