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January 28, 2026
C6H7N3
Datos Químicos de C6H7N3
ID
84528
Molecular Scaffold
gGt@AdiWDujja`@
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]12)N=CN1[C@H]2C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7N3/c1-4-6-5(2-7)9(6)3-8-4/h3-6H,1H3/t4-,5-,6-,9?/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
OELAPNMOIGMPTJ-UPIJRKGPSA-N