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January 28, 2026
CH2N6O
Datos Químicos de CH2N6O
ID
21514
Molecular Scaffold
gKZ@AEbeKcKP@
Molecular Formula
CH2N6O
Elemental Composition %
C: 10%
H: 20%
O: 10%
N: 60%
Weight
114.068
Programa de Cálculo
G16
SMILES
NC(n1nnnn1)=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/CH2N6O/c2-1(8)7-5-3-4-6-7/h(H2,2,8)
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
QBIOXLXCEHXQKM-UHFFFAOYSA-N