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January 28, 2026
C4H7N3O
Datos Químicos de C4H7N3O
ID
9941
Molecular Scaffold
eO@Hyj@
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@H]([C@@H]1N)[C@@]1(C#N)O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H7N3O/c5-1-4(8)2(6)3(4)7/h2-3,8H,6-7H2/t2-,3+,4+
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
QFLCQFQDYOWAGT-KPIAHEAESA-N