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January 28, 2026
C3H3NO2
Datos Químicos de C3H3NO2
ID
338
Molecular Formula
C3H3NO2
Elemental Composition %
C: 33.3333333333333%
H: 33.3333333333333%
O: 22.2222222222222%
N: 11.1111111111111%
Weight
85.0618
Programa de Cálculo
G16
SMILES
N#C[C@H](C=O)O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C3H3NO2/c4-1-3(6)2-5/h2-3,6H/t3-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
CZURXYAVPNESFN-GSVOUGTGSA-N