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January 28, 2026
C7H9N
Datos Químicos de C7H9N
ID
17020
Molecular Scaffold
gJp@DjTZj`@
Molecular Formula
C7H9N
Elemental Composition %
C: 41.1764705882353%
H: 52.9411764705882%
O: 0%
N: 5.88235294117647%
Weight
107.155
Programa de Cálculo
G16
SMILES
C[C@@H]([C@H]1C2)[C@H]2[C@H]1C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H9N/c1-4-5-2-6(4)7(5)3-8/h4-7H,2H2,1H3/t4-,5-,6+,7+
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
VMJKTUBTQBUNJB-PWINZHQLSA-N