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January 28, 2026
C4H7N3O2
Datos Químicos de C4H7N3O2
ID
77146
Molecular Scaffold
gKT@@dfVj@@
Molecular Formula
C4H7N3O2
Elemental Composition %
C: 25%
H: 43.75%
O: 12.5%
N: 18.75%
Weight
129.119
Programa de Cálculo
G16
SMILES
NC([C@H]([C@@H]1O)NC1=N)=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H7N3O2/c5-3-2(8)1(7-3)4(6)9/h1-2,8H,(H2,5,7)(H2,6,9)/t1-,2+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
MWRUSZOTEGLDIO-NHYDCYSISA-N