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January 28, 2026
C5H7N3O
Datos Químicos de C5H7N3O
ID
126066
Molecular Scaffold
dagH@B[`RgeaFzjZfHP@
Molecular Formula
C5H7N3O
Elemental Composition %
C: 31.25%
H: 43.75%
O: 6.25%
N: 18.75%
Weight
125.131
Programa de Cálculo
G16
SMILES
C[C@H]1O[C@H]1c1cnn[nH]1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H7N3O/c1-3-5(9-3)4-2-6-8-7-4/h2-3,5H,1H3,(H,6,7,8)/t3-,5-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
WBRCPMMSZMGWCD-UCORVYFPSA-N