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January 28, 2026
C7H9N
Datos Químicos de C7H9N
ID
12744
Molecular Scaffold
gJp@DjYdZjiH@
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@](C1)([C@@H]1C1)[C@@H]1C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H9N/c1-7-3-5(7)2-6(7)4-8/h5-6H,2-3H2,1H3/t5-,6+,7+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
FTIHHKCYKHEFBW-VQVTYTSYSA-N