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January 28, 2026
C7H9N
Datos Químicos de C7H9N
ID
20234
Molecular Scaffold
dav@@@RifplXfkjjjjXEBRYBSP@
Molecular Formula
C7H9N
Elemental Composition %
C: 41.1764705882353%
H: 52.9411764705882%
O: 0%
N: 5.88235294117647%
Weight
107.155
Programa de Cálculo
G16
SMILES
C(C1)[C@H]2N3[C@@H]1[C@@H]1[C@H]3[C@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H10N/c1-2-4-6-5-3(1)8(4)7(5)6/h3-8H,1-2H2/t3-,4+,5-,6+,7-
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
BXADLIKORKRAKZ-DXYLWFGTSA-N