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January 28, 2026
C4H8N2O
Datos Químicos de C4H8N2O
ID
2998
Molecular Scaffold
eO`BNZ`@
Molecular Formula
C4H8N2O
Elemental Composition %
C: 26.6666666666667%
H: 53.3333333333333%
O: 6.66666666666667%
N: 13.3333333333333%
Weight
100.121
Programa de Cálculo
G16
SMILES
CNC([C@@H]1NC1)=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H8N2O/c1-5-4(7)3-2-6-3/h3,6H,2H2,1H3,(H,5,7)/t3-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
CJWRTVXNTNEARE-GSVOUGTGSA-N