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January 28, 2026
C3H5N5O
Datos Químicos de C3H5N5O
ID
129739
Molecular Scaffold
gK@ALeKcMPC~EDN@
Molecular Formula
C3H5N5O
Elemental Composition %
C: 21.4285714285714%
H: 35.7142857142857%
O: 7.14285714285714%
N: 35.7142857142857%
Weight
127.107
Programa de Cálculo
G16
SMILES
N[C@]1N[N]N=C1OC=N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C3H7N5O/c4-1-9-3-2(5)6-8-7-3/h1-2,4,6,8H,5H2/t2-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
FMUGFCURHYUURE-REOHCLBHSA-N