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January 28, 2026
C7H12N2
Datos Químicos de C7H12N2
ID
83521
Molecular Scaffold
daU@@@yJYgJIjzjjjJDdrT`@
Molecular Formula
C7H12N2
Elemental Composition %
C: 33.3333333333333%
H: 57.1428571428571%
O: 0%
N: 9.52380952380952%
Weight
124.186
Programa de Cálculo
G16
SMILES
CN1[C@@H]2[C@@H]3N[C@@H]3[C@H]1CC2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H12N2/c1-9-4-2-3-5(9)7-6(4)8-7/h4-8H,2-3H2,1H3/t4-,5+,6-,7-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
LGIKAEUNDJOACK-XZBKPIIZSA-N