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January 28, 2026
C8H7N
Datos Químicos de C8H7N
ID
33299
Molecular Scaffold
gJp@DjYdZjiH@
Molecular Formula
C8H7N
Elemental Composition %
C: 50%
H: 43.75%
O: 0%
N: 6.25%
Weight
117.151
Programa de Cálculo
G16
SMILES
N#CC#C[C@]1(C2)[C@@H]2CC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H7N/c9-5-1-3-8-4-2-7(8)6-8/h7H,2,4,6H2/t7-,8-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
RTCFVGUMNQXYSK-YUMQZZPRSA-N