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January 28, 2026
C7H8N2
Datos Químicos de C7H8N2
ID
127611
Molecular Scaffold
dae@@@aJUWB[ije`@
Molecular Formula
C7H8N2
Elemental Composition %
C: 41.1764705882353%
H: 47.0588235294118%
O: 0%
N: 11.7647058823529%
Weight
120.155
Programa de Cálculo
G16
SMILES
Cn1ncc2c1C=CC2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H8N2/c1-9-7-4-2-3-6(7)5-8-9/h2,4-5H,3H2,1H3
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
WGLZJVUPMQEBIU-UHFFFAOYSA-N