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January 28, 2026
C4H7N3O2
Datos Químicos de C4H7N3O2
ID
128686
Molecular Scaffold
gKT@ADiYi@@
Molecular Formula
C4H7N3O2
Elemental Composition %
C: 25%
H: 43.75%
O: 12.5%
N: 18.75%
Weight
129.119
Programa de Cálculo
G16
SMILES
COc1n[nH]c(N)c1O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H7N3O2/c1-9-4-2(8)3(5)6-7-4/h8H,1H3,(H3,5,6,7)
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
ZFIGGHHJNZPNFK-UHFFFAOYSA-N