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January 28, 2026
C4H7N3O
Datos Químicos de C4H7N3O
ID
15739
Molecular Scaffold
eO`BNZ`@
Molecular Formula
C4H7N3O
Elemental Composition %
C: 26.6666666666667%
H: 46.6666666666667%
O: 6.66666666666667%
N: 20%
Weight
113.12
Programa de Cálculo
G16
SMILES
N=C([C@@H]1NC1)NC=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H7N3O/c5-4(7-2-8)3-1-6-3/h2-3,6H,1H2,(H2,5,7,8)/t3-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
NXJNTBGXSHKDDV-GSVOUGTGSA-N