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January 28, 2026
C7H8N2
Datos Químicos de C7H8N2
ID
35115
Molecular Scaffold
dnF@@@ReVDijjiRDd@
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[C@H]1C=CC[C@H]2N[C@@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H8N2/c8-4-5-2-1-3-6-7(5)9-6/h1-2,5-7,9H,3H2/t5-,6-,7+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
GQGOPVGYMRSRGA-QYNIQEEDSA-N