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January 28, 2026
C6H7N3
Datos Químicos de C6H7N3
ID
34809
Molecular Scaffold
dne@@@YJYTKJijjjbaHlUP@
Molecular Formula
C6H7N3
Elemental Composition %
C: 37.5%
H: 43.75%
O: 0%
N: 18.75%
Weight
121.143
Programa de Cálculo
G16
SMILES
N#C[C@H]1[C@H]2N[C@@H]1[C@H]1N[C@@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7N3/c7-1-2-3-5-6(9-5)4(2)8-3/h2-6,8-9H/t3-,4-,5-,6-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
HBBPHWQUYMHGTR-BXKVDMCESA-N