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January 28, 2026
C7H6N2
Datos Químicos de C7H6N2
ID
34171
Molecular Scaffold
dnV@@@RfULJbZfjjjjQYBUQd@
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@]12N[C@@H]3[C@H]1[C@@H]1[C@H]2[C@H]13
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H6N2/c8-1-7-4-2-3(4)6(9-7)5(2)7/h2-6,9H/t2-,3+,4+,5-,6-,7+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
DWJYQLAAIJIFSE-DOMFMGKQSA-N