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January 28, 2026
C7H12N2
Datos Químicos de C7H12N2
ID
112523
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(C1)[C@H](C)[C@@H]1C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H12N2/c1-3-9-5-7(4-8)6(9)2/h6-7H,3,5H2,1-2H3/t6-,7-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
VSANRZVWFVVWIS-RNFRBKRXSA-N