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January 28, 2026
C5H7N3O
Datos Químicos de C5H7N3O
ID
124895
Molecular Scaffold
dagH@B[`RgeaFzjVh@@
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@]1(c2c[nH]nn2)OC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H7N3O/c1-5(3-9-5)4-2-6-8-7-4/h2H,3H2,1H3,(H,6,7,8)/t5-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
RGSOYGCHGYRSLE-YFKPBYRVSA-N