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January 28, 2026
C7H12N2
Datos Químicos de C7H12N2
ID
92016
Molecular Scaffold
daU@@@iJUfDifzjjjJHbqL`@
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]1[C@@H]2N[C@@H]2[C@@H]2N[C@@H]2C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H12N2/c1-3-2-4-6(8-4)7-5(3)9-7/h3-9H,2H2,1H3/t3-,4+,5+,6+,7+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
AKFVHPHHBJAWHI-CQOGJGKDSA-N