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January 28, 2026
C7H9N
Datos Químicos de C7H9N
ID
5756
Molecular Scaffold
daf@@@Rf^rfzfZh@@
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(C1)C1c1ccc[nH]1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H9N/c1-2-7(8-5-1)6-3-4-6/h1-2,5-6,8H,3-4H2
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
RBRSDRXUCWYLDK-UHFFFAOYSA-N