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January 28, 2026
C4H7N3O
Datos Químicos de C4H7N3O
ID
21289
Molecular Scaffold
gKT@ADiYi@@
Molecular Formula
C4H7N3O
Elemental Composition %
C: 26.6666666666667%
H: 46.6666666666667%
O: 6.66666666666667%
N: 20%
Weight
113.12
Programa de Cálculo
G16
SMILES
COc1n[nH]cc1N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H7N3O/c1-8-4-3(5)2-6-7-4/h2H,5H2,1H3,(H,6,7)
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
QUUFGHHLKZDDMF-UHFFFAOYSA-N