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January 28, 2026
C7H9N
Datos Químicos de C7H9N
ID
20252
Molecular Scaffold
dav@@@RimSDJfkjjjjXIBQYBUP@
Molecular Formula
C7H9N
Elemental Composition %
C: 41.1764705882353%
H: 52.9411764705882%
O: 0%
N: 5.88235294117647%
Weight
107.155
Programa de Cálculo
G16
SMILES
C1[C@@H]2[C@H]3N4[C@@H]2[C@H]4C[C@H]13
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H10N/c1-3-2-5-7-4(1)6(3)8(5)7/h3-8H,1-2H2/t3-,4+,5+,6+,7+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
QSSVGJCNXQREJG-JAIWFUSLSA-N