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January 28, 2026
C7H9N
Datos Químicos de C7H9N
ID
17699
Molecular Scaffold
dnV@@@RieJpbZfjjjjAPdQIh@
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[C@]12[C@@H]3N4[C@H]1[C@H]2[C@H]3C4
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H10N/c1-7-4-3-2-8(5(3)7)6(4)7/h3-6,8H,2H2,1H3/t3-,4-,5-,6-,7+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
HMDHEPFVLBUULR-GKHCUFPYSA-N