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January 28, 2026
C7H9N
Datos Químicos de C7H9N
ID
16728
Molecular Scaffold
gGp@DjVXvjjPTP@
Molecular Formula
C7H9N
Elemental Composition %
C: 41.1764705882353%
H: 52.9411764705882%
O: 0%
N: 5.88235294117647%
Weight
107.155
Programa de Cálculo
G16
SMILES
N#C[C@@H]1C[C@H](C2)[C@H]2C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H9N/c8-4-5-1-6-3-7(6)2-5/h5-7H,1-3H2/t6-,7-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
JAGDXBZJJJJUJW-BQBZGAKWSA-N