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January 28, 2026
C6H9N3
Datos Químicos de C6H9N3
ID
84775
Molecular Scaffold
gKP@DiVj@@
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]1C=CC[C@@]1(C#N)N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H9N3/c7-4-6(9)3-1-2-5(6)8/h1-2,5H,3,8-9H2/t5-,6-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
WCLJHKUDDGLKBL-WDSKDSINSA-N