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January 28, 2026
C7H12N2
Datos Químicos de C7H12N2
ID
56584
Molecular Scaffold
eO@Hyj@
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]([C@H](C#N)N)C1CC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H12N2/c1-5(6-2-3-6)7(9)4-8/h5-7H,2-3,9H2,1H3/t5-,7+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
GHXUQTFOVFXOHF-VDTYLAMSSA-N