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January 28, 2026
C7H6N2
Datos Químicos de C7H6N2
ID
34701
Molecular Scaffold
dnV@@@rRJELRlJfjjjfAPdfHeT@
Molecular Formula
C7H6N2
Elemental Composition %
C: 46.6666666666667%
H: 40%
O: 0%
N: 13.3333333333333%
Weight
118.139
Programa de Cálculo
G16
SMILES
N#C[C@@H]1[C@H]2[C@@H]3N4[C@H]2[C@@H]4[C@H]13
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H7N2/c8-1-2-3-5-4(2)7-6(3)9(5)7/h2-7,9H/t2-,3-,4-,5-,6-,7+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
YLNCETHONBFYFI-UNBHBIEYSA-N