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January 28, 2026
C5H4N2O2
Datos Químicos de C5H4N2O2
ID
25213
Molecular Scaffold
dieD@DXJRYY~EiZd@@
Molecular Formula
C5H4N2O2
Elemental Composition %
C: 38.4615384615385%
H: 30.7692307692308%
O: 15.3846153846154%
N: 15.3846153846154%
Weight
124.099
Programa de Cálculo
G16
SMILES
O=C1NC=CC=NC1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H4N2O2/c8-4-5(9)7-3-1-2-6-4/h1-3H,(H,6,7,8,9)
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
JCELERCXKXRMJM-UHFFFAOYSA-N