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January 28, 2026
C7H8N2
Datos Químicos de C7H8N2
ID
74455
Molecular Scaffold
gGx@@eLhzuULR@
Molecular Formula
C7H8N2
Elemental Composition %
C: 41.1764705882353%
H: 47.0588235294118%
O: 0%
N: 11.7647058823529%
Weight
120.155
Programa de Cálculo
G16
SMILES
CC1=C[C@@]2(C#N)N[C@@H]1C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H8N2/c1-5-2-7(4-8)3-6(5)9-7/h2,6,9H,3H2,1H3/t6-,7-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
HFTKTVQHTQIXRB-RNFRBKRXSA-N