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January 28, 2026
C6H11N3
Datos Químicos de C6H11N3
ID
119209
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
C[C@@H]1N[C@@]1(CNC)C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H11N3/c1-5-6(3-7,9-5)4-8-2/h5,8-9H,4H2,1-2H3/t5-,6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
BZMYUXMFGMLOFT-PHDIDXHHSA-N