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January 28, 2026
C6H7N3
Datos Químicos de C6H7N3
ID
65415
Molecular Scaffold
eO`BNZ`@
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@@]1(C#N)N[C@H]1CC#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7N3/c1-6(4-8)5(9-6)2-3-7/h5,9H,2H2,1H3/t5-,6+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
UOFMCWDISJMKEC-RITPCOANSA-N