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January 28, 2026
C6H9N
Datos Químicos de C6H9N
ID
3336
Molecular Scaffold
dnF@@@ReVDijijRDd@
Molecular Formula
C6H9N
Elemental Composition %
C: 37.5%
H: 56.25%
O: 0%
N: 6.25%
Weight
95.1445
Programa de Cálculo
G16
SMILES
C1[C@H]2N[C@H]2C=CC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H9N/c1-2-4-6-5(3-1)7-6/h1,3,5-7H,2,4H2/t5-,6+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
ZEVBLHYRTSZQPX-RITPCOANSA-N