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January 28, 2026
C6H7N3
Datos Químicos de C6H7N3
ID
35890
Molecular Scaffold
gKX@@eKcUP@
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](CNC1)[C@H]1C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7N3/c7-1-5-3-9-4-6(5)2-8/h5-6,9H,3-4H2/t5-,6+
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
SBYMJCKWCIIWCK-OLQVQODUSA-N