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January 28, 2026
C8H9N
Datos Químicos de C8H9N
ID
39912
Molecular Scaffold
diN@@@RfyxRfknFjjjjhfRdty@aBsl@
Molecular Formula
C8H9N
Elemental Composition %
C: 44.4444444444444%
H: 50%
O: 0%
N: 5.55555555555556%
Weight
119.166
Programa de Cálculo
G16
SMILES
C1N[C@@]11[C@H]([C@@H]2C3)[C@H]2[C@@]3[CH]1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H10N/c1-4-2-8(3-9-8)7-5(1)6(4)7/h2,4-7,9H,1,3H2/t4-,5+,6+,7-,8+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
RFHDTTZJTDBRPH-HNEXDWKRSA-N