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January 28, 2026
C7H6N2
Datos Químicos de C7H6N2
ID
24189
Molecular Scaffold
diu@@@IJfYsbZajjjd`dIIdAAQbXRM`
Molecular Formula
C7H6N2
Elemental Composition %
C: 46.6666666666667%
H: 40%
O: 0%
N: 13.3333333333333%
Weight
118.139
Programa de Cálculo
G16
SMILES
C([C@H]1C=C2)[C@]3N1[C@@]2[N][CH]3
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H10N2/c1-2-7-8-4-6-3-5(1)9(6)7/h1-2,4-9H,3H2/t5-,6+,7-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
POLGGWAJPRCTKW-XVMARJQXSA-N