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January 28, 2026
C6H9N3
Datos Químicos de C6H9N3
ID
91473
Molecular Scaffold
gGx@@eLhzuUTT@
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@@H]1[C@](C2)(C#N)N[C@@H]2C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H9N3/c7-3-6-2-4(9-6)1-5(6)8/h4-5,9H,1-2,8H2/t4-,5+,6+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
DIBJBUBAFGLOLF-SRQIZXRXSA-N