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January 28, 2026
C7H9N
Datos Químicos de C7H9N
ID
11236
Molecular Scaffold
gKP@DiVj@@
Molecular Formula
C7H9N
Elemental Composition %
C: 41.1764705882353%
H: 52.9411764705882%
O: 0%
N: 5.88235294117647%
Weight
107.155
Programa de Cálculo
G16
SMILES
CC(C1)=CC[C@@H]1C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H9N/c1-6-2-3-7(4-6)5-8/h2,7H,3-4H2,1H3/t7-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
NBFKBDYYZVUJKS-ZETCQYMHSA-N