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January 28, 2026
C8H7N
Datos Químicos de C8H7N
ID
37992
Molecular Scaffold
diV@@@Rem|InijfdQD`_pPHVUcX
Molecular Formula
C8H7N
Elemental Composition %
C: 50%
H: 43.75%
O: 0%
N: 6.25%
Weight
117.151
Programa de Cálculo
G16
SMILES
C=C1[CH][C@@]2C=C[N][C@H]2[CH]1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H9N/c1-6-4-7-2-3-9-8(7)5-6/h2-5,7-9H,1H2/t7-,8-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
PDGAPPZJAMMATR-YUMQZZPRSA-N