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January 28, 2026
C5H7NO3
Datos Químicos de C5H7NO3
ID
65756
Molecular Scaffold
gKY@LDidZZ@@
Molecular Formula
C5H7NO3
Elemental Composition %
C: 31.25%
H: 43.75%
O: 18.75%
N: 6.25%
Weight
129.115
Programa de Cálculo
G16
SMILES
C[C@@](CO1)(C1=N)OC=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H7NO3/c1-5(9-3-7)2-8-4(5)6/h3,6H,2H2,1H3/t5-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
JNNSAACZPVEPSY-RXMQYKEDSA-N