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January 28, 2026
C7H6N2
Datos Químicos de C7H6N2
ID
37082
Molecular Scaffold
di]@@@IJfoSDhj[fGajjjjhPdIEdjMNPp@
Molecular Formula
C7H6N2
Elemental Composition %
C: 46.6666666666667%
H: 40%
O: 0%
N: 13.3333333333333%
Weight
118.139
Programa de Cálculo
G16
SMILES
N1[C@@]23N4[C@H]5[C@]12[C@H]1[C@@H]3[C@H]1[C@@H]45
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H7N2/c8-6-2-1-3(2)7(6,8)9-4(1)5(6)9/h1-5,8-9H/t1-,2+,3-,4-,5+,6+,7-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
YFDXIRUHXCBRSQ-OWNCIEGHSA-N