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January 28, 2026
C7H10N2
Datos Químicos de C7H10N2
ID
86756
Molecular Scaffold
gKX@@eKcUH@
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](C(C)=C1)N[C@@H]1C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H10N2/c1-5-3-7(4-8)9-6(5)2/h3,6-7,9H,1-2H3/t6-,7-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
XTDPGKWBSDAWND-BQBZGAKWSA-N