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January 28, 2026
C7H6N2
Datos Químicos de C7H6N2
ID
66705
Molecular Scaffold
dff@@@RiXSBrbjjjh`dIIR@
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@@]1([C@H]2[C@H]34)N3[C@H]4[C@@]12C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H7N2/c1-6-4-3-5(9(3)6)7(4,6)2-8/h3-5,9H,1H3/t3-,4-,5+,6+,7+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
LNNXQYRDSQLHQI-VEIUFWFVSA-N