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January 28, 2026
C6H9N
Datos Químicos de C6H9N
ID
2418
Molecular Scaffold
dfF@@@RidIJpjjjpHbI@@
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@]1(C2)N3[C@@H]2[C@@H]1C3
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H10N/c1-6-2-5-4(6)3-7(5)6/h4-5,7H,2-3H2,1H3/t4-,5-,6+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
LEAIUGRTFRYDLG-HCWXCVPCSA-N