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January 28, 2026
C7H12N2
Datos Químicos de C7H12N2
ID
113972
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
CC[C@@H](C1)[C@@H]1NCC#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H12N2/c1-2-6-5-7(6)9-4-3-8/h6-7,9H,2,4-5H2,1H3/t6-,7-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
GTLJMTDTRKNOCE-RNFRBKRXSA-N