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January 28, 2026
C7H12N2
Datos Químicos de C7H12N2
ID
109978
Molecular Scaffold
gBX@@eJuT@@
Molecular Formula
C7H12N2
Elemental Composition %
C: 33.3333333333333%
H: 57.1428571428571%
O: 0%
N: 9.52380952380952%
Weight
124.186
Programa de Cálculo
G16
SMILES
CCN([C@@H](C)C1)[C@@H]1C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H12N2/c1-3-9-6(2)4-7(9)5-8/h6-7H,3-4H2,1-2H3/t6-,7+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
RDHLOXZFIHUPEW-RQJHMYQMSA-N