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January 28, 2026
C7H10N2
Datos Químicos de C7H10N2
ID
34863
Molecular Scaffold
dnF@@@Ri_JijjjPIR@
Molecular Formula
C7H10N2
Elemental Composition %
C: 36.8421052631579%
H: 52.6315789473684%
O: 0%
N: 10.5263157894737%
Weight
122.17
Programa de Cálculo
G16
SMILES
N#C[C@@H]1N2CCC[C@@H]1C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H11N2/c8-4-7-6-2-1-3-9(7)5-6/h6-7,9H,1-3,5H2/t6-,7-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
JHJVOYIBPNPDNR-BQBZGAKWSA-N