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January 28, 2026
C6H10N2O
Datos Químicos de C6H10N2O
ID
95053
Molecular Scaffold
daeH@DhDfUInZjjSDT@
Molecular Formula
C6H10N2O
Elemental Composition %
C: 31.5789473684211%
H: 52.6315789473684%
O: 5.26315789473684%
N: 10.5263157894737%
Weight
126.158
Programa de Cálculo
G16
SMILES
CN(CC[C@H]1N2)[C@@H]1C2=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H10N2O/c1-8-3-2-4-5(8)6(9)7-4/h4-5H,2-3H2,1H3,(H,7,9)/t4-,5+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
XKJLBCLNJLIRDN-CRCLSJGQSA-N