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January 28, 2026
C6H7N3
Datos Químicos de C6H7N3
ID
129769
Molecular Scaffold
dae@@@aJYWJ[ije`@
Molecular Formula
C6H7N3
Elemental Composition %
C: 37.5%
H: 43.75%
O: 0%
N: 18.75%
Weight
121.143
Programa de Cálculo
G16
SMILES
Nc1c(CC=C2)n2nc1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7N3/c7-5-4-8-9-3-1-2-6(5)9/h1,3-4H,2,7H2
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
MDSFTOFSDUJVMR-UHFFFAOYSA-N