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January 28, 2026
C8H9N
Datos Químicos de C8H9N
ID
66606
Molecular Scaffold
dav@@@RifrlxfkjjjfhEDQTn`@
Molecular Formula
C8H9N
Elemental Composition %
C: 44.4444444444444%
H: 50%
O: 0%
N: 5.55555555555556%
Weight
119.166
Programa de Cálculo
G16
SMILES
C[C@]12N3[C@@H]4C=C[C@H]3[C@H]2[C@H]14
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H10N/c1-8-6-4-2-3-5(7(6)8)9(4)8/h2-7,9H,1H3/t4-,5+,6+,7-,8+
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
SQGJDXSZGLXXGR-JZALKQRISA-N