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January 28, 2026
C6H12N2O
Datos Químicos de C6H12N2O
ID
116618
Molecular Scaffold
gKY@LDidZZ@@
Molecular Formula
C6H12N2O
Elemental Composition %
C: 28.5714285714286%
H: 57.1428571428571%
O: 4.76190476190476%
N: 9.52380952380952%
Weight
128.174
Programa de Cálculo
G16
SMILES
CC/N=C1OC[C@H]1NC
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H12N2O/c1-3-8-6-5(7-2)4-9-6/h5,7H,3-4H2,1-2H3/t5-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
XCAIRRQEELZRIP-YFKPBYRVSA-N