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January 28, 2026
C6H9N
Datos Químicos de C6H9N
ID
3562
Molecular Scaffold
dnf@@@RieLIjZjjh`TQHr@
Molecular Formula
C6H9N
Elemental Composition %
C: 37.5%
H: 56.25%
O: 0%
N: 6.25%
Weight
95.1445
Programa de Cálculo
G16
SMILES
C1N2[C@H](C3)C[C@H]3[C@@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H10N/c1-4-2-5(1)7-3-6(4)7/h4-7H,1-3H2/t4?,5?,6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
CSSKTFJENLUCTG-JMMWHDCWSA-N