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January 28, 2026
C6H7N
Datos Químicos de C6H7N
ID
2871
Molecular Scaffold
gKP@DiVj@@
Molecular Formula
C6H7N
Elemental Composition %
C: 42.8571428571429%
H: 50%
O: 0%
N: 7.14285714285714%
Weight
93.1286
Programa de Cálculo
G16
SMILES
N#CC1=CCCC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7N/c7-5-6-3-1-2-4-6/h3H,1-2,4H2
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
XBVZRFXCDCYXAX-UHFFFAOYSA-N