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January 28, 2026
C8H9N
Datos Químicos de C8H9N
ID
24246
Molecular Scaffold
div@@@RfUlinxZYjjPer@
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@H]1C2)[C@@H]1c1c2cc[nH]1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H9N/c1-2-9-8-5(1)3-6-4-7(6)8/h1-2,6-7,9H,3-4H2/t6-,7+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
RVDWSPYFBCHBBH-RQJHMYQMSA-N