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January 28, 2026
C7H10N2
Datos Químicos de C7H10N2
ID
77622
Molecular Scaffold
gJx@@eLmcUT@@
Molecular Formula
C7H10N2
Elemental Composition %
C: 36.8421052631579%
H: 52.6315789473684%
O: 0%
N: 10.5263157894737%
Weight
122.17
Programa de Cálculo
G16
SMILES
C[C@@H]1[C@]2(C#N)NC[C@@]12C
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H10N2/c1-5-6(2)4-9-7(5,6)3-8/h5,9H,4H2,1-2H3/t5-,6-,7+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
LGBJOVDAHGLNAO-QYNIQEEDSA-N