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January 28, 2026
C6H9N3
Datos Químicos de C6H9N3
ID
123728
Molecular Scaffold
diW@@@aDi]gBxVjjX@@
Molecular Formula
C6H9N3
Elemental Composition %
C: 33.3333333333333%
H: 50%
O: 0%
N: 16.6666666666667%
Weight
123.158
Programa de Cálculo
G16
SMILES
C(C1)CC1c1cnn[nH]1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H9N3/c1-2-5(3-1)6-4-7-9-8-6/h4-5H,1-3H2,(H,7,8,9)
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
WQNACJXFQJUYBZ-UHFFFAOYSA-N