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January 28, 2026
C7H8N2
Datos Químicos de C7H8N2
ID
28100
Molecular Scaffold
dae@@@iJYWJ[iZjP@
Molecular Formula
C7H8N2
Elemental Composition %
C: 41.1764705882353%
H: 47.0588235294118%
O: 0%
N: 11.7647058823529%
Weight
120.155
Programa de Cálculo
G16
SMILES
CC(C1)=Cc2c1nc[nH]2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H8N2/c1-5-2-6-7(3-5)9-4-8-6/h2,4H,3H2,1H3,(H,8,9)
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
DMCQTHZBFVULLE-UHFFFAOYSA-N