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January 28, 2026
C6H7N3
Datos Químicos de C6H7N3
ID
34952
Molecular Scaffold
dne@@@YJYTpjIjjjbaILQP@
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#CC1[C@H]2N[C@H]3[C@@H]1N[C@@H]23
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7N3/c7-1-2-3-5-6(8-3)4(2)9-5/h2-6,8-9H/t3-,4-,5+,6+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
FCQQQGCDZIJJBD-ZXXMMSQZSA-N