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January 28, 2026
C7H8N2
Datos Químicos de C7H8N2
ID
38554
Molecular Scaffold
diM@@@EJeUaJZnXZjfjjAQDUQh@
Molecular Formula
C7H8N2
Elemental Composition %
C: 41.1764705882353%
H: 47.0588235294118%
O: 0%
N: 11.7647058823529%
Weight
120.155
Programa de Cálculo
G16
SMILES
C1N([C@@H]23)[C@@H]3C=C[C@@]22N[C@@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H9N2/c1-2-7-5(8-7)3-9-4(1)6(7)9/h1-2,4-6,8-9H,3H2/t4-,5-,6-,7-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
OPPKQLBDVSGDFV-AXMZGBSTSA-N