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January 28, 2026
C4H7N3O
Datos Químicos de C4H7N3O
ID
12348
Molecular Scaffold
gO|@AfeJykUL@@
Molecular Formula
C4H7N3O
Elemental Composition %
C: 26.6666666666667%
H: 46.6666666666667%
O: 6.66666666666667%
N: 20%
Weight
113.12
Programa de Cálculo
G16
SMILES
N=C1NC=NC[C@@H]1O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H7N3O/c5-4-3(8)1-6-2-7-4/h2-3,8H,1H2,(H2,5,6,7)/t3-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
WCOMUUAFARNHRX-VKHMYHEASA-N