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January 28, 2026
C6H9N
Datos Químicos de C6H9N
ID
3225
Molecular Scaffold
dfF@@@ReXSBJjjjrDdJ@@
Molecular Formula
C6H9N
Elemental Composition %
C: 37.5%
H: 56.25%
O: 0%
N: 6.25%
Weight
95.1445
Programa de Cálculo
G16
SMILES
C[C@]12[C@@H]3N[C@@H]3[C@@H]1C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H9N/c1-6-2-3(6)4-5(6)7-4/h3-5,7H,2H2,1H3/t3-,4-,5-,6-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
PZGXNFMJRBWXGS-BXKVDMCESA-N