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January 28, 2026
C3H4N2O
Datos Químicos de C3H4N2O
ID
780
Molecular Scaffold
gKT@ADiYi@@
Molecular Formula
C3H4N2O
Elemental Composition %
C: 30%
H: 40%
O: 10%
N: 20%
Weight
84.0778
Programa de Cálculo
G16
SMILES
Oc1ccn[nH]1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C3H4N2O/c6-3-1-2-4-5-3/h1-2H,(H2,4,5,6)
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
XBYRMPXUBGMOJC-UHFFFAOYSA-N