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January 28, 2026
C6H6NCHC
Datos Químicos de C6H6NCHC
ID
34270
Molecular Scaffold
dnf@@@Ri^DrjZjjh`dIIRAFQeXv@
Molecular Formula
C6H6NCHC
Elemental Composition %
C: 50%
H: 43.75%
O: 0%
N: 6.25%
Weight
117.151
Programa de Cálculo
G16
SMILES
C1N2[C@@]3[C@H]2[C@@]1[CH]C3.[C].[CH]
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H9N.CH4.CH/c1-2-5-6-4(1)3-7(5)6;;/h1,4-7H,2-3H2;1H4;1H/t4-,5+,6-;;/m0../s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
ATLZBMYFASFYHY-TWLDJZKZSA-N