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January 28, 2026
C5H5N3O
Datos Químicos de C5H5N3O
ID
23488
Molecular Scaffold
daW@@@IdfYjf[fjjhdfRdtABDgX
Molecular Formula
C5H5N3O
Elemental Composition %
C: 35.7142857142857%
H: 35.7142857142857%
O: 7.14285714285714%
N: 21.4285714285714%
Weight
123.115
Programa de Cálculo
G16
SMILES
O/N=C1[C@H]2[N][CH]N3[C@@H]1[C@@H]23
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H7N3O/c9-7-3-2-4-5(3)8(4)1-6-2/h1-2,4-6,8-9H/t2-,4-,5-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
NVDRTFHXSQZUJW-WITFEUSKSA-N