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January 28, 2026
C6H10N2
Datos Químicos de C6H10N2
ID
9486
Molecular Scaffold
gBX@@eJuT@@
Molecular Formula
C6H10N2
Elemental Composition %
C: 33.3333333333333%
H: 55.5555555555556%
O: 0%
N: 11.1111111111111%
Weight
110.159
Programa de Cálculo
G16
SMILES
C[C@@H]1[C@@](C)(C#N)NC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H10N2/c1-5-3-8-6(5,2)4-7/h5,8H,3H2,1-2H3/t5-,6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
OHDGKHXPYUEXOD-PHDIDXHHSA-N