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January 28, 2026
C8H7N
Datos Químicos de C8H7N
ID
37751
Molecular Scaffold
div@@@RighfxZjjjHEDJT`_prXVUcYvC`
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@]1[CH][CH]2)N3[C@H]1[C@]2[CH][CH]3
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H10N/c1-2-7-5-9-4-3-6(1)8(7)9/h1-4,6-9H,5H2/t6-,7+,8-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
KTSWDZXYYPNOSI-RNJXMRFFSA-N