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January 28, 2026
C7H8N2
Datos Químicos de C7H8N2
ID
37647
Molecular Scaffold
dim@@@EJfUPljnX^FjjjjDEDQYBeKhL@
Molecular Formula
C7H8N2
Elemental Composition %
C: 41.1764705882353%
H: 47.0588235294118%
O: 0%
N: 11.7647058823529%
Weight
120.155
Programa de Cálculo
G16
SMILES
C1N([C@H]2[C@@H]3[C@@H]22)[C@H]4[C@@H]2N3[C@@H]14
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H10N2/c1-2-4-6-3-5(8(1)4)7(3)9(2)6/h2-9H,1H2/t2-,3-,4+,5-,6-,7-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
COENJWBSLJWUIL-AGZHHQKVSA-N