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January 28, 2026
C7H6N2
Datos Químicos de C7H6N2
ID
33620
Molecular Scaffold
dnV@@@RimLPbZfjjjjBPdVQh@
Molecular Formula
C7H6N2
Elemental Composition %
C: 46.6666666666667%
H: 40%
O: 0%
N: 13.3333333333333%
Weight
118.139
Programa de Cálculo
G16
SMILES
N#C[C@]12[C@H]3N4[C@@H]2[C@H]4[C@@H]1C3
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H7N2/c8-2-7-3-1-4(7)9-5(3)6(7)9/h3-6,9H,1H2/t3-,4+,5-,6-,7-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
QAXIWKRXRFLLJY-IECVIRLLSA-N