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January 28, 2026
C7H8N2
Datos Químicos de C7H8N2
ID
37645
Molecular Scaffold
dim@@@yJf]PlinX^FjjjjDIBRDjcSdL@
Molecular Formula
C7H8N2
Elemental Composition %
C: 41.1764705882353%
H: 47.0588235294118%
O: 0%
N: 11.7647058823529%
Weight
120.155
Programa de Cálculo
G16
SMILES
C([C@H]1[C@@H]23)N4[C@@H]1[C@H]1N2[C@@H]3[C@@H]14
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H10N2/c1-2-3-6-5(8(1)3)7-4(2)9(6)7/h2-9H,1H2/t2-,3-,4-,5+,6-,7-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
PWAFVUPLMUKPLC-GESKJZQWSA-N