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January 28, 2026
C8H7N
Datos Químicos de C8H7N
ID
36999
Molecular Scaffold
div@@@ReeiaxVjfjIIdiB`_pcXN@
Molecular Formula
C8H7N
Elemental Composition %
C: 50%
H: 43.75%
O: 0%
N: 6.25%
Weight
117.151
Programa de Cálculo
G16
SMILES
[CH]1[C@@]2C=C[C@@H]3N=C[C@H]1[C@@H]23
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H8N/c1-2-7-8-5(1)3-6(8)4-9-7/h1-8H/t5-,6+,7-,8+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
HKUHVTDWQHYKQR-FKSUSPILSA-N