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January 28, 2026
C6H7N3
Datos Químicos de C6H7N3
ID
35888
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]1[C@H](C#N)NCC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7N3/c7-3-5-1-2-9-6(5)4-8/h5-6,9H,1-2H2/t5-,6+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
MMDZDDZKJPPFFL-RITPCOANSA-N