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January 28, 2026
C7H6N2
Datos Químicos de C7H6N2
ID
34715
Molecular Scaffold
dnf@@@Ri^DrjZjfh`TQET@
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@@H]1N2[C@@H]3C=C[C@H]1[C@H]23
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H7N2/c8-3-6-4-1-2-5-7(4)9(5)6/h1-2,4-7,9H/t4-,5-,6-,7-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
YZAHRFXAVXPXOJ-AXMZGBSTSA-N