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January 28, 2026
C7H8N2
Datos Químicos de C7H8N2
ID
62437
Molecular Scaffold
gGp@Di[DujjRQP@
Molecular Formula
C7H8N2
Elemental Composition %
C: 41.1764705882353%
H: 47.0588235294118%
O: 0%
N: 11.7647058823529%
Weight
120.155
Programa de Cálculo
G16
SMILES
N[C@@]1([C@@H]2C=CC[C@H]12)C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H8N2/c8-4-7(9)5-2-1-3-6(5)7/h1-2,5-6H,3,9H2/t5-,6+,7+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
RUEBLGAKDOJKLY-RRKCRQDMSA-N