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January 28, 2026
C5H7N3O
Datos Químicos de C5H7N3O
ID
98708
Molecular Scaffold
eO`BNZ`@
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
CNC([C@H]1N[C@H]1C#N)=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H7N3O/c1-7-5(9)4-3(2-6)8-4/h3-4,8H,1H3,(H,7,9)/t3-,4+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
LBUVVJDTEQFPGV-DMTCNVIQSA-N