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January 28, 2026
C6H7N3
Datos Químicos de C6H7N3
ID
34922
Molecular Scaffold
dne@@@iJUhPfijjjbbHlSP@
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]2[C@H]2N[C@@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7N3/c7-1-2-3-5(8-3)6-4(2)9-6/h2-6,8-9H/t2-,3+,4-,5+,6-
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
DAHOYMDLCQEQPJ-SESSINCISA-N