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January 28, 2026
C5H7N3O
Datos Químicos de C5H7N3O
ID
127307
Molecular Scaffold
gOu@Bpdrm[Rt@@
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
CN(C=CC1=O)N=C1N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H7N3O/c1-8-3-2-4(9)5(6)7-8/h2-3H,1H3,(H2,6,7)
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
PADSWTMGYBTRFU-UHFFFAOYSA-N