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January 28, 2026
C6H7N3
Datos Químicos de C6H7N3
ID
77844
Molecular Scaffold
gGt@@df[Dujja`@
Molecular Formula
C6H7N3
Elemental Composition %
C: 37.5%
H: 43.75%
O: 0%
N: 18.75%
Weight
121.143
Programa de Cálculo
G16
SMILES
C[C@@H]([C@@H]1N2[C@@H]1C#N)C2=N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7N3/c1-3-5-4(2-7)9(5)6(3)8/h3-5,8H,1H3/t3-,4-,5-,9?/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
KNNVEPWSOGONRY-PUSRYMNGSA-N