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January 28, 2026
C3H3NO
Datos Químicos de C3H3NO
ID
144
Molecular Scaffold
eOHBNZ`@
Molecular Formula
C3H3NO
Elemental Composition %
C: 37.5%
H: 37.5%
O: 12.5%
N: 12.5%
Weight
69.0628
Programa de Cálculo
G16
SMILES
N#C[C@@H]1OC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C3H3NO/c4-1-3-2-5-3/h3H,2H2/t3-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
RSHIVZARDAPEDE-GSVOUGTGSA-N