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January 28, 2026
C6H9N3
Datos Químicos de C6H9N3
ID
39016
Molecular Scaffold
diw@@@xTjYyLhVzjjjlbIB`OxPly@
Molecular Formula
C6H9N3
Elemental Composition %
C: 33.3333333333333%
H: 50%
O: 0%
N: 16.6666666666667%
Weight
123.158
Programa de Cálculo
G16
SMILES
C1N2[C@H](CN3)[C@]3[N]C[C@@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H11N3/c1-4-3-9(4)5-2-8-6(5)7-1/h4-8H,1-3H2/t4-,5+,6-,9?/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
RGVYTHJBZTYJKM-OGJUNXSJSA-N