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January 28, 2026
C6H9N3
Datos Químicos de C6H9N3
ID
95098
Molecular Scaffold
gGt@ATiWDvjjaP@
Molecular Formula
C6H9N3
Elemental Composition %
C: 33.3333333333333%
H: 50%
O: 0%
N: 16.6666666666667%
Weight
123.158
Programa de Cálculo
G16
SMILES
C[C@H]1NC[C@H]2N[C@@]12C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H9N3/c1-4-6(3-7)5(9-6)2-8-4/h4-5,8-9H,2H2,1H3/t4-,5+,6+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
QSKSVGJHYALQPT-SRQIZXRXSA-N