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January 28, 2026
C6H10N2O
Datos Químicos de C6H10N2O
ID
124684
Molecular Scaffold
gKT@ADiYi@@
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
C[C@@H](CO)c1ccn[nH]1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H10N2O/c1-5(4-9)6-2-3-7-8-6/h2-3,5,9H,4H2,1H3,(H,7,8)/t5-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
ZRIODDHCEUAWBW-YFKPBYRVSA-N