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January 28, 2026
C4H3N3O2
Datos Químicos de C4H3N3O2
ID
26807
Molecular Scaffold
gKY@LDiZY@_qE`
Molecular Formula
C4H3N3O2
Elemental Composition %
C: 33.3333333333333%
H: 25%
O: 16.6666666666667%
N: 25%
Weight
125.087
Programa de Cálculo
G16
SMILES
N[C@@]1OC(C#N)=N=C1O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H4N3O2/c5-1-2-7-4(8)3(6)9-2/h3,8H,6H2/t3-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
WWEUKXDJMSEQSB-GSVOUGTGSA-N