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January 28, 2026
C8H7N
Datos Químicos de C8H7N
ID
37079
Molecular Scaffold
diN@@@rRJIELIj{ajjjjXEDRXfWPG|DVUcYv@
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@@]([CH]1)[C@H]23)[C@]4[C@H]3N2[C@H]1[CH]4
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H10N/c1-4-2-6-3-5(1)8-7(4)9(6)8/h2-9H,1H2/t4-,5-,6-,7-,8+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
JQSVBMFHKMOGBD-PVFLNQBWSA-N