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January 28, 2026
C3H4N2O
Datos Químicos de C3H4N2O
ID
197
Molecular Scaffold
gKY@LDiZV@@
Molecular Formula
C3H4N2O
Elemental Composition %
C: 30%
H: 40%
O: 10%
N: 20%
Weight
84.0778
Programa de Cálculo
G16
SMILES
Nc1ncco1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C3H4N2O/c4-3-5-1-2-6-3/h1-2H,(H2,4,5)
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
ACTKAGSPIFDCMF-UHFFFAOYSA-N