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January 28, 2026
C7H8N2
Datos Químicos de C7H8N2
ID
83018
Molecular Scaffold
gGx@@eJqFuSRdR@
Molecular Formula
C7H8N2
Elemental Composition %
C: 41.1764705882353%
H: 47.0588235294118%
O: 0%
N: 11.7647058823529%
Weight
120.155
Programa de Cálculo
G16
SMILES
CN1[C@@H]2C(C#N)=CC[C@@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H8N2/c1-9-6-3-2-5(4-8)7(6)9/h2,6-7H,3H2,1H3/t6-,7+,9?/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
QLYVBSAWJWMDRP-PMDVUHRTSA-N