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January 28, 2026
C7H9N
Datos Químicos de C7H9N
ID
18135
Molecular Scaffold
gJp@DjYdZjdED@
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]1[C@@H]2C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H9N/c1-4-6-2-5(3-8)7(4)6/h4-7H,2H2,1H3/t4-,5+,6-,7-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
LVSGQARTAQANKG-XZBKPIIZSA-N