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January 28, 2026
C7H10N2
Datos Químicos de C7H10N2
ID
39178
Molecular Scaffold
diU@@@iJUUJnEjfj@@
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(C1)C=C2N1CC=NC2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H10N2/c1-2-7-6-8-3-5-9(7)4-1/h2-3H,1,4-6H2
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
XKQTVZSNJPAZNJ-UHFFFAOYSA-N