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January 28, 2026
C4H7N3O2
Datos Químicos de C4H7N3O2
ID
55014
Molecular Scaffold
eO`BNZ`@
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]1N[C@@H]1C(N)=O)=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H7N3O2/c5-3(8)1-2(7-1)4(6)9/h1-2,7H,(H2,5,8)(H2,6,9)/t1-,2-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
ZDEOQEOVQFYITH-LWMBPPNESA-N