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January 28, 2026
C6H10N2
Datos Químicos de C6H10N2
ID
11112
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
CC[C@@H](C1)N[C@H]1C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H10N2/c1-2-5-3-6(4-7)8-5/h5-6,8H,2-3H2,1H3/t5-,6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
VWNQDBIILJQWRI-PHDIDXHHSA-N