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January 28, 2026
C5H7NO3
Datos Químicos de C5H7NO3
ID
54855
Molecular Scaffold
gGp`ATigGVjjTV`@
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
NC([C@@H]1[C@@H]2OCO[C@H]12)=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H7NO3/c6-5(7)2-3-4(2)9-1-8-3/h2-4H,1H2,(H2,6,7)/t2-,3-,4+
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
NRVPQMHCSWQGSX-JANPFBAGSA-N