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January 28, 2026
C6H7N3
Datos Químicos de C6H7N3
ID
84607
Molecular Scaffold
gGt@Adi[DujjbP@
Molecular Formula
C6H7N3
Elemental Composition %
C: 37.5%
H: 43.75%
O: 0%
N: 18.75%
Weight
121.143
Programa de Cálculo
G16
SMILES
CN1C=N[C@@H](C2)[C@]12C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7N3/c1-9-4-8-5-2-6(5,9)3-7/h4-5H,2H2,1H3/t5-,6+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
ILIWZDHYKVOLCT-RITPCOANSA-N