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January 28, 2026
C3H5N3O
Datos Químicos de C3H5N3O
ID
1601
Molecular Formula
C3H5N3O
Elemental Composition %
C: 25%
H: 41.6666666666667%
O: 8.33333333333333%
N: 25%
Weight
99.0927
Programa de Cálculo
G16
SMILES
N[C@H](C(N)=O)C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C3H5N3O/c4-1-2(5)3(6)7/h2H,5H2,(H2,6,7)/t2-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
JRWAUKYINYWSTA-REOHCLBHSA-N