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January 28, 2026
C6H11N3
Datos Químicos de C6H11N3
ID
111907
Molecular Scaffold
gF|@AjeKxmS@@
Molecular Formula
C6H11N3
Elemental Composition %
C: 30%
H: 55%
O: 0%
N: 15%
Weight
125.174
Programa de Cálculo
G16
SMILES
CC[C@H]1N=C(C)NC1=N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H11N3/c1-3-5-6(7)9-4(2)8-5/h5H,3H2,1-2H3,(H2,7,8,9)/t5-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
HUFWRRRHQHSERD-RXMQYKEDSA-N