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January 28, 2026
C5H7N3O
Datos Químicos de C5H7N3O
ID
82015
Molecular Scaffold
gJx@@eKEcUThe@@
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
N[C@@H]([C@H]1N[C@@H]11)[C@]1(C#N)O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H7N3O/c6-1-5(9)3(7)2-4(5)8-2/h2-4,8-9H,7H2/t2-,3+,4+,5+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
IAMIOJSKPYWYPO-STGXQOJASA-N