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January 28, 2026
C5H4N2O2
Datos Químicos de C5H4N2O2
ID
48063
Molecular Scaffold
eO`BNZ`@
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
N#C[C@@]1(C(C=O)=O)NC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H4N2O2/c6-2-5(3-7-5)4(9)1-8/h1,7H,3H2/t5-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
XFHLSPIOYGGXNV-RXMQYKEDSA-N