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January 28, 2026
C6H10N2O
Datos Químicos de C6H10N2O
ID
58708
Molecular Scaffold
gBX@@eJuT@@
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](C1(CNC1)C#N)O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H10N2O/c1-5(9)6(2-7)3-8-4-6/h5,8-9H,3-4H2,1H3/t5-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
NGYQAZBSPKKYBV-RXMQYKEDSA-N