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January 28, 2026
C7H12N2
Datos Químicos de C7H12N2
ID
82587
Molecular Scaffold
dne@@@[IHhTKJijjjbAQBeH@
Molecular Formula
C7H12N2
Elemental Composition %
C: 33.3333333333333%
H: 57.1428571428571%
O: 0%
N: 9.52380952380952%
Weight
124.186
Programa de Cálculo
G16
SMILES
C[C@@H]1N2[C@H]3[C@@H]1N(C)[C@H]3C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H13N2/c1-4-6-7-5(8(6)2)3-9(4)7/h4-7,9H,3H2,1-2H3/t4-,5+,6+,7-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
ZJDJLFGVESQXAX-JRTVQGFMSA-N