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January 28, 2026
C4H7N3O2
Datos Químicos de C4H7N3O2
ID
54237
Molecular Scaffold
gKY@LDidZZ@@
Molecular Formula
C4H7N3O2
Elemental Composition %
C: 25%
H: 43.75%
O: 12.5%
N: 18.75%
Weight
129.119
Programa de Cálculo
G16
SMILES
N[C@@](CO1)(C(N)=O)C1=N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H7N3O2/c5-2(8)4(7)1-9-3(4)6/h6H,1,7H2,(H2,5,8)/t4-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
SUGRQOPMGRGBBJ-BYPYZUCNSA-N