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January 28, 2026
C6H9N3
Datos Químicos de C6H9N3
ID
127649
Molecular Scaffold
dag@@@bdiWlInfjf@@
Molecular Formula
C6H9N3
Elemental Composition %
C: 33.3333333333333%
H: 50%
O: 0%
N: 16.6666666666667%
Weight
123.158
Programa de Cálculo
G16
SMILES
Cn1nccc1N1CC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H9N3/c1-8-6(2-3-7-8)9-4-5-9/h2-3H,4-5H2,1H3
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
IZKUUVSUCAWGTE-UHFFFAOYSA-N