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January 28, 2026
C5H6N2O2
Datos Químicos de C5H6N2O2
ID
26601
Molecular Scaffold
gOu@Dpdrm[UR@a[C`
Molecular Formula
C5H6N2O2
Elemental Composition %
C: 33.3333333333333%
H: 40%
O: 13.3333333333333%
N: 13.3333333333333%
Weight
126.115
Programa de Cálculo
G16
SMILES
C[C@@]1C(O)=N[CH]NC1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H7N2O2/c1-3-4(8)6-2-7-5(3)9/h2-3H,1H3,(H,6,8)(H,7,9)
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
IQTUVPCBIJRPDD-UHFFFAOYSA-N