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January 28, 2026
C8H7N
Datos Químicos de C8H7N
ID
24187
Molecular Scaffold
div@@@RifxfhZjjeHIBRY@_pdXf@
Molecular Formula
C8H7N
Elemental Composition %
C: 50%
H: 43.75%
O: 0%
N: 6.25%
Weight
117.151
Programa de Cálculo
G16
SMILES
C([C@H]1C=C2)[C@]3N1[C@@]2C=C3
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H10N/c1-3-7-5-8-4-2-6(1)9(7)8/h1-4,6-9H,5H2/t7-,8-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
AAWKUGZRINRMSV-YUMQZZPRSA-N