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January 28, 2026
C6H9N3
Datos Químicos de C6H9N3
ID
83213
Molecular Scaffold
gGt@ATiWDvjjVaP@
Molecular Formula
C6H9N3
Elemental Composition %
C: 33.3333333333333%
H: 50%
O: 0%
N: 16.6666666666667%
Weight
123.158
Programa de Cálculo
G16
SMILES
CN1[C@@H]2[C@H](C#N)NC[C@@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H9N3/c1-9-5-3-8-4(2-7)6(5)9/h4-6,8H,3H2,1H3/t4-,5-,6+,9?/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
XBWLTPMJFCSBFH-AJAISNMDSA-N