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January 28, 2026
C6H9N3
Datos Químicos de C6H9N3
ID
33467
Molecular Scaffold
dnE@@@iJ[dJfjjjH`@
Molecular Formula
C6H9N3
Elemental Composition %
C: 33.3333333333333%
H: 50%
O: 0%
N: 16.6666666666667%
Weight
123.158
Programa de Cálculo
G16
SMILES
N#C[C@]1([C@@H]2NCC2)NC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H9N3/c7-3-6(4-9-6)5-1-2-8-5/h5,8-9H,1-2,4H2/t5-,6+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
VHLRNUNSUUEVEU-RITPCOANSA-N